Basic information
- Standard SMILES
N#Cc1cnn(-c2ccccc2)c1N- InChIKey
MAKQREKUUHPPIS-UHFFFAOYSA-N- Molecular formula
- C10H8N4
- Average molar mass
- 184.2 g/mol
- Monoisotopic mass
- 184.07489626
Overview
5-amino-1-phenyl-1H-pyrazole-4-carbonitrile is a member of pyrazoles and a ring assembly.
Names & identifiers
- Preferred name
- 5-Amino-1-phenyl-1H-pyrazole-4-carbonitrile
- IUPAC
- 5-amino-1-phenylpyrazole-4-carbonitrile
- English name
- 5-Amino-1-phenylpyrazole-4-carbonitrile
- Molecular formula
- C10H8N4
- Molecular weight
- 184.2
Names & synonyms
5334-43-05-Amino-1-phenyl-1H-pyrazole-4-carbonitrile1H-Pyrazole-4-carbonitrile, 5-amino-1-phenyl-1-Phenyl-4-cyano-5-aminopyrazole5-amino-1-phenyl-4-pyrazolecarbonitrile65KX32U6WTDTXSID20201491NSC-1414EINECS 226-253-9NSC 1414RefChem:532048DTXCID20123982
Show more names
MB-3670AKOS B018556AKOS UB-20252BUTTPARK 51\09-65AKOS BBS-00000722TIMTEC-BB SBB005515ART-CHEM-BB B018556
226-253-9InChI=1/C10H8N4/c11-6-8-7-13-14(10(8)12)9-4-2-1-3-5-9/h1-5,7H,12H5-Amino-1-phenylpyrazole-4-carbonitrile5-Amino-4-cyano-1-phenylpyrazoleMFCD000207305-amino-4-cyano-1-phenyl-1h-pyrazole5-amino-1-phenylpyrazolo-4-carbonitrileSTK347618
Database identifiers
- CAS
5334-43-0- PubChem CID
- 79256
- DTXSID
DTXSID20201491- ChEMBL
CHEMBL1489423- ChEBI
CHEBI:183670- UNII
- 65KX32U6WT
- EC Number
- 226-253-9
- Nikkaji
- J217.894J
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 67.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 238
Physicochemical properties
- Melting point
- 132 · 132-137 °C (lit.)
- Boiling point
- 402 · 402.0±30.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- -1.12 · -1.12±0.10(Predicted)
- form
- Solid
- color
- Pale Yellow to Dark Yellow
- BRN
- 161503 · 161503
- Stability
- Stable
- InChI
- 1S/C10H8N4/c11-6-8-7-13-14(10(8)12)9-4-2-1-3-5-9/h1-5,7H,12H2
- InChIKey
- MAKQREKUUHPPIS-UHFFFAOYSA-N
- SMILES
- Nc1c(cnn1-c2ccccc2)C#N
- CAS DataBase Reference
- 5334 · 5334-43-0(CAS DataBase Reference)
- FDA UNII
- 65 KX32U6WT · 65KX32U6WT
- NIST Chemistry Reference
- 5 · 5-Amino-4-cyano-1-phenyl pyrazole(5334-43-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 3276 · 3276
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29331990 · 29331990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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 44 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 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 3276
- hs_code
- 29331990
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
UsesShown to have chemiluminescence activity, antifilarial activity and to possess adenosine receptor affinity.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
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南京爱珂医药科技有限公司025-58395930 · [email protected]
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江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
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上海裕兰生物科技有限公司021-57171705 13817537615 · [email protected]
CEG Chemical Science & Technology Co., Ltd.Mobile:13665161512
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
南通敏言生物医药科技有限公司0513-85921823 18662920231 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
湖南华腾制药有限公司400-8592883 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
上海寰川实业有限公司021-61478794 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Accela ChemBio Inc.+1(858) 699-3322 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
北京汇科盈生物科技有限公司15210661751 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
武汉福鑫化工有限公司+86-2759207851; +86-18007136271 · [email protected]
上海药禾平生物医药科技有限公司57540919 13120888836 · [email protected]
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上海指月生物科技有限公司13918644899 · [email protected]
Additional notes
DefinitionChEBI: 5-amino-1-phenyl-1H-pyrazole-4-carbonitrile is a member of pyrazoles and a ring assembly.
Related reactions
7 records
Linked notes
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