3-amino-1H-pyrazole-4-carboxamide; methane

• ChemBase ID: 159910
• Molecular Formular: C5H10N4O
• Molecular Mass: 142.1591
• Monoisotopic Mass: 142.08546096
• SMILES: c1(c(c[nH]n1)C(=O)N)N.C
• Canonical SMILES: NC(=O)c1c[nH]nc1N.C
• InChI: InChI=1S/C4H6N4O.CH4/c5-3-2(4(6)9)1-7-8-3;/h1H,(H2,6,9)(H3,5,7,8);1H4
• InChIKey: KAMHIOCAWCFCMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1H-pyrazole-4-carboxamide; methane
• IUPAC Traditional name: 3-amino-1H-pyrazole-4-carboxamide; methane
• Synonyms: 3-Amino-1H-pyrazole-4-carboxamide Hemisulfate; 3-Amino-Pyrazole-4-carboxamide Hemisulfate; 3-Amino-4-carbamoylpyrazole Hemisulfate

Database IDs

• CAS Number: 27511-79-1
• PubChem SID: 162254045
• PubChem CID: 71313176

CALCULATED PROPERTIES

• Acid pKa: 12.423975
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.45773962
• LogD (pH = 7.4): -0.4564127
• Log P: -0.4563983
• Molar Refractivity: 33.8377 cm^3
• Polarizability: 11.219623 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 225-227°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A603076

Allopurinol (A547300) impurity. A pyrazole derivative that has been shown to induce neoplasm immunogenicity.

REFERENCES

• Nicolin, A. et al.: Cancer, Chemother. Rep., 57, 3 (1973)
• Bonmassar, E. et al.: Cancer Res., 35, 1957 (1973)