1-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 239308
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: c1(cn(nc1)C)C(=O)N
• Canonical SMILES: Cn1ncc(c1)C(=O)N
• InChI: InChI=1S/C5H7N3O/c1-8-3-4(2-7-8)5(6)9/h2-3H,1H3,(H2,6,9)
• InChIKey: JHAHAUYJIIKYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-methylpyrazole-4-carboxamide
• Synonyms: 1-methyl-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD11643542
• PubChem SID: 164295218
• PubChem CID: 14579135

CALCULATED PROPERTIES

• Acid pKa: 12.968157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.74826795
• LogD (pH = 7.4): -0.748253
• Log P: -0.7482538
• Molar Refractivity: 44.0398 cm^3
• Polarizability: 11.799187 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.859

Product Information

• Purity: 95%