Basic information
- CAS
5334-31-6- Standard SMILES
NC(=O)c1cn[nH]c1N- InChIKey
LEFSNWUSTYESGC-UHFFFAOYSA-N- Molecular formula
- C4H6N4O
- Average molar mass
- 126.12 g/mol
- Monoisotopic mass
- 126.05416083
Names & identifiers
- Preferred name
- 1H-Pyrazole-4-carboxamide, 3-amino-
- IUPAC
- 5-amino-1H-pyrazole-4-carboxamide
- English name
- 3-Amino-1H-pyrazole-4-carboxamide
- Molecular formula
- C4H6N4O
- Molecular weight
- 126.12
Names & synonyms
3-Amino-1H-pyrazole-4-carboxamide5334-31-65-amino-1h-pyrazole-4-carboxamide3-AMINO-4-PYRAZOLECARBOXAMIDE1H-Pyrazole-4-carboxamide, 3-amino-3-Amino-4-carbamoylpyrazoleNSC-1402EINECS 226-252-35-AMINO-4-PYRAZOLECARBOXAMIDEG43E3B7590DTXSID50201489NSC 1402
Show more names
Allopurinol EP IMpurity A3-AMino-1H-pyrazole-4-car...5-Amino-1H-pyrazole-4-car...3-Amino-1H-pyrazole-4-formamide5-azanyl-1H-pyrazole-4-carboxamide
ALLOPURINOL IMPURITY A [EP IMPURITY]ALLOPURINOL IMPURITY A (EP IMPURITY)RefChem:439078DTXCID00123980226-252-33-AMINOPYRAZOLE-4-CARBOXAMIDE3-Amino-pyrazole-4-carboxylic acid amide5-Amino-1H-pyrazole-4-carboxylic acid amide
Database identifiers
- CAS
5334-31-6- PubChem CID
- 79254
- DTXSID
DTXSID50201489- UNII
- G43E3B7590
- EC Number
- 226-252-3
- Nikkaji
- J231.954C、J25.250F
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 97.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 126
Physicochemical properties
- Melting point
- 187 · 187-189 °C(Solv: water (7732-18-5))
- Boiling point
- 454.3 · 454.3±25.0 °C(Predicted)
- Density
- 1.538 · 1.538±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C(protect from light)
- solubility
- DMSO (Slightly), Methanol (Very Slightly)
- form
- Solid
- pka
- 13.26 · 13.26±0.50(Predicted)
- color
- Off-White to Pale Beige
- FDA UNII
- 43 E3B7590 · G43E3B7590
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HS Code
- 2933199090 · 2933199090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
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 3 reports by companies from 2 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
- hs_code
- 2933199090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses5-Amino-4-pyrazolecarboxamide is used in the synthesis of 4H-3,1-Benzothiazinone analogs as antiproliferative agents against human cancer cell lines. Also, it is an intermediate used in the synthesis of 3-(4H-1,2,4-Triazol-4-yl)-1H-pyrazole-4-carboxamide (T767570), which is an impurity of Allopurinol (A547300), which is a xanthine oxidase inhibitor; decreases uric acid production. Used in treatment of hyperuricemia and chronic gout. Antiurolithic.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
清宁生物（江苏博泉生物科技有限公司）王 19352250998 13160238781 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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