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

• ChemBase ID: 143984
• Molecular Formular: C4H7ClN4O
• Molecular Mass: 162.57758
• Monoisotopic Mass: 162.03083854
• SMILES: c1c(c([nH]n1)C(=O)N)N.Cl
• Canonical SMILES: NC(=O)c1[nH]ncc1N.Cl
• InChI: InChI=1S/C4H6N4O.ClH/c5-2-1-7-8-3(2)4(6)9;/h1H,5H2,(H2,6,9)(H,7,8);1H
• InChIKey: NQSLJSGULCEHJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18071213
• PubChem SID: 162238201
• PubChem CID: 53398826

CALCULATED PROPERTIES

• Acid pKa: 14.494548
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1308599
• 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

Product Information

• Empirical Formula (Hill Notation): C4H7ClN4O

DETAILS

Sigma Aldrich - CBR00702

Other Notes
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Legal Information
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