1,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 71796
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: n1(c(c(cn1)C(=O)N)C)C
• Canonical SMILES: NC(=O)c1cnn(c1C)C
• InChI: InChI=1S/C6H9N3O/c1-4-5(6(7)10)3-8-9(4)2/h3H,1-2H3,(H2,7,10)
• InChIKey: JXSNZAFURLJYKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1,5-dimethylpyrazole-4-carboxamide
• Synonyms: 1,5-Dimethyl-1H-pyrazole-4-carboxamide

Database IDs

• PubChem SID: 162103825
• PubChem CID: 13484699

CALCULATED PROPERTIES

• Acid pKa: 13.311555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5487407
• LogD (pH = 7.4): -0.54869264
• Log P: -0.5486925
• Molar Refractivity: 49.1895 cm^3
• Polarizability: 13.548467 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT