3-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 61440
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: c1(cc(n[nH]1)C)C(=O)N
• Canonical SMILES: Cc1cc([nH]n1)C(=O)N
• InChI: InChI=1S/C5H7N3O/c1-3-2-4(5(6)9)8-7-3/h2H,1H3,(H2,6,9)(H,7,8)
• InChIKey: WRKWQCNJAZPEKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-methyl-2H-pyrazole-3-carboxamide
• Synonyms: 3-Methyl-1H-pyrazole-5-carboxamide

Database IDs

• MDL Number: MFCD06808782
• PubChem SID: 162027181
• PubChem CID: 15920410

CALCULATED PROPERTIES

• Acid pKa: 9.906526
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.82075286
• LogD (pH = 7.4): -0.8218783
• Log P: -0.8205586
• Molar Refractivity: 33.2928 cm^3
• Polarizability: 11.8011265 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false