4-amino-1H-pyrazole-5-carboxamide

• ChemBase ID: 76592
• Molecular Formular: C4H6N4O
• Molecular Mass: 126.11664
• Monoisotopic Mass: 126.05416083
• SMILES: n1cc(c([nH]1)C(=O)N)N
• Canonical SMILES: NC(=O)c1[nH]ncc1N
• InChI: InChI=1S/C4H6N4O/c5-2-1-7-8-3(2)4(6)9/h1H,5H2,(H2,6,9)(H,7,8)
• InChIKey: JVXDFTZWKFHULK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 4-amino-2H-pyrazole-3-carboxamide
• Synonyms: 4-Amino-1H-pyrazole-5-carboxamide

Database IDs

• CAS Number: 67221-50-5
• MDL Number: MFCD02646740; MFCD18262298
• PubChem SID: 162041496
• PubChem CID: 580973

CALCULATED PROPERTIES

• Acid pKa: 14.29079
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.13086
• LogD (pH = 7.4): -1.1308548
• Log P: -1.1308547
• Molar Refractivity: 33.4017 cm^3
• Polarizability: 11.228237 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%