Basic information
- Standard SMILES
Cc1cc(C(=O)O)n[nH]1- InChIKey
WSMQKESQZFQMFW-UHFFFAOYSA-N- Molecular formula
- C5H6N2O2
- Average molar mass
- 126.11 g/mol
- Monoisotopic mass
- 126.04292743
Overview
5-methyl-pyrazole-3-carboxylic acid is a memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively. It has a role as a metabolite. It is a monocarboxylic acid and a member of pyrazoles. It derives from a hydride of a 1H-pyrazole.
Names & identifiers
- Preferred name
- 5-methyl-1H-pyrazole-3-carboxylic acid
- IUPAC
- 5-methyl-1H-pyrazole-3-carboxylic acid
- English name
- 5-Methyl-1H-pyrazole-3-carboxylic acid
- Molecular formula
- C5H6N2O2
- Molecular weight
- 126.11
Names & synonyms
5-Methyl-1H-pyrazole-3-carboxylic acid402-61-93-Methylpyrazole-5-carboxylic acid5-METHYLPYRAZOLE-3-CARBOXYLIC ACIDAS057278DTXSID50193198NSC-1408U71778T48TAS-057278RefChem:503542DTXCID601156893-methyl-1H-pyrazole-5-carboxylic acid
Show more names
U-19425AKOS B000144AKOS PAO-0003BUTTPARK 43\57-89BUTTPARK 52\11-25AKOS BBS-00002591IFLAB-BB F2120-0002IFLAB-BB F0917-7550
696-22-05-Methyl-2H-pyrazole-3-carboxylic acidMFCD004622353-METHYL-1H-PYRAZOLE-5-CARBOXYLICACIDMFCD00090754Pyrazole-3-carboxylic acid, 5-methyl-BRN 00029065-methylpyrazole-3-carboxylicacid
Database identifiers
- CAS
402-61-9、696-22-0- PubChem CID
- 9822
- DTXSID
DTXSID50193198- ChEMBL
CHEMBL391574- ChEBI
CHEBI:74739- UNII
- U71778T48T
- EC Number
- 673-162-9
- Nikkaji
- J2.236.305K、J325.852A
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 66 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 126
Physicochemical properties
- Melting point
- 241 °C · 241 °C
- Boiling point
- 388.8 · 388.8±22.0 °C(Predicted)
- Density
- 1.404 · 1.404±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Soluble in dimethyl sulfoxide.
- form
- powder to crystal
- pka
- 15.36 · 15.36±0.10(Predicted)
- color
- White to Yellow to Orange
- InChI
- InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
- InChIKey
- WSMQKESQZFQMFW-UHFFFAOYSA-N
- SMILES
- N1C(C)=CC(C(O)=O)=N1
- CAS DataBase Reference
- 402 · 402-61-9(CAS DataBase Reference)
- FDA UNII
- 71778 T48T · U71778T48T
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 28 · NA.28
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- RTECS
- 6407500 · UQ6407500
- HazardClass
- IRRITANT
- HS Code
- 29331990 · 29331990
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (25%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- UQ6407500
- hs_code
- 29331990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3-Methylpyrazole-5-carboxylic acid is a potent and selective D-amino acid oxidase (DAO) (also known as DAAO, DAMOX and OXDA) inhibitor that protects DAO cells from oxidative stress induced by D-Serine. 3-Methylpyrazole-5-carboxylic acid specifically prevents formalin-induced tonic pain.
General Description3-Methylpyrazole-5-carboxylic acid is a potent and selective D-amino acid oxidase (DAO) (also known as DAAO, DAMOX and OXDA) inhibitor that protects DAO cells from oxidative stress induced by D-Serine. 3-Methylpyrazole-5-carboxylic acid specifically prevents formalin-induced tonic pain.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
苏州道澜生物医药科技有限公司15952404857 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
浙江雅辰药物科技股份有限公司13674959855 13674959855 · [email protected]
上海有德化工科技有限公司021-37910092 15821801668 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
南京爱珂医药科技有限公司025-58395930 · [email protected]
上海健超生物科技有限公司15021035486 18081542813 · [email protected]
上海拓朴医药科技有限公司+86 (21) 5196-9732
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南京诺利斯医药科技有限公司13901585132 · [email protected]
卡迪亚医药科技有限公司0371-86615086 18203638366 0371-86159066 13526786601
赛纳斯特化学（欢迎点击联系）021-60343070
越林试剂021-62960152 · [email protected]
上海睿升化工科技有限公司+86-021-50935922
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
上海石洋化工有限公司021-56795766 · [email protected]
上海卓因生物科技有限公司021-61317773 · [email protected]
江苏倍达医药科技有限公司0512-63009836 18994340901 · [email protected]
上海昕凯医药科技有限公司21-619849051-1 18521059765 · [email protected]
武汉锶博睿医药技术有限公司027-87689766 13797071802 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
宿州利元生物医药科技有限公司15556287180 15556287180 · [email protected]
南京凯莫森医药科技有限公司18114022054; 18114022054
上海源叶生物科技有限公司13636370518 · [email protected]
上海麦克林生化科技股份有限公司50706066 15221275939 · [email protected]
南京博米尔生物科技有限公司025-83453382-8005 · [email protected]
成都华纯科技有限公司400-1166-196 15982826727 · [email protected]
南京凯姆铂医药科技有限公司025-66162170
上海林栎生物科技有限公司13761635123 · [email protected]
上海特伯化学科技有限公司021-58170097 · [email protected]
杭州摩库生物医药科技有限公司400-711-5280 86-571-81025280 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 19370895928 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 400821072 · [email protected]
南京康满林化工实业有限公司025-83697070 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
成都福瑞斯特科技发展有限公司028-87925786 18010564218 · [email protected]
海蔚化学86-21-51086038 · [email protected]
爆牛贸易重庆有限公司+86-023-6139-8061 +86-86-13650506873 · [email protected]
郑州艾克姆化工有限公司13303867194 · [email protected]
Coresyn Pharmatech Co., Ltd.+86-571-86626709 +86-18157142896 · [email protected]
中山市聚科美生物科技有限公司13642727863
上海先臣化工有限公司+86-021-64606569 +86-18049800532 · [email protected]
上海捷世凯生物科技有限公司021-57520305 13795461237 · [email protected]
Additional notes
DefinitionChEBI: A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively.
Related reactions
17 records
Linked notes
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