5-chloro-1-methyl-N-(pyridin-3-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 81371
• Molecular Formular: C10H9ClN4O
• Molecular Mass: 236.65766
• Monoisotopic Mass: 236.04648861
• SMILES: n1c(cc(n1C)Cl)C(=O)Nc1cccnc1
• Canonical SMILES: O=C(c1nn(c(c1)Cl)C)Nc1cccnc1
• InChI: InChI=1S/C10H9ClN4O/c1-15-9(11)5-8(14-15)10(16)13-7-3-2-4-12-6-7/h2-6H,1H3,(H,13,16)
• InChIKey: QISGLKUVERLCQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-N-(pyridin-3-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-chloro-1-methyl-N-(pyridin-3-yl)pyrazole-3-carboxamide
• Synonyms: 5-Chloro-1-methyl-N-pyridin-3-yl-1H-pyrazole-3-carboxamide, tech

Database IDs

• MDL Number: MFCD00106215
• PubChem SID: 162068490
• PubChem CID: 2777246

CALCULATED PROPERTIES

• Acid pKa: 9.851567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.949733
• LogD (pH = 7.4): 0.974884
• Log P: 0.9802239
• Molar Refractivity: 72.7719 cm^3
• Polarizability: 22.591198 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162°C

Safety Information

• Storage Warning: Harmful