5-amino-1H-pyrazole-3-carboxamide

• ChemBase ID: 238933
• Molecular Formular: C4H6N4O
• Molecular Mass: 126.11664
• Monoisotopic Mass: 126.05416083
• SMILES: c1(cc([nH]n1)N)C(=O)N
• Canonical SMILES: NC(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C4H6N4O/c5-3-1-2(4(6)9)7-8-3/h1H,(H2,6,9)(H3,5,7,8)
• InChIKey: RMTDSXQVNSXONV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1219743-26-6
• MDL Number: MFCD14702869
• PubChem SID: 164294843
• PubChem CID: 50896559

CALCULATED PROPERTIES

• Acid pKa: 11.8097925
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.2258033
• LogD (pH = 7.4): -1.2270025
• Log P: -1.2257146
• Molar Refractivity: 32.4055 cm^3
• Polarizability: 11.227914 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.281

Product Information

• Purity: 95%