5-chloro-1-methyl-N-phenyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 81370
• Molecular Formular: C11H10ClN3O
• Molecular Mass: 235.6696
• Monoisotopic Mass: 235.05123964
• SMILES: n1c(cc(n1C)Cl)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nn(c(c1)Cl)C)Nc1ccccc1
• InChI: InChI=1S/C11H10ClN3O/c1-15-10(12)7-9(14-15)11(16)13-8-5-3-2-4-6-8/h2-7H,1H3,(H,13,16)
• InChIKey: KHRNXBUSOWKSPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-N-phenyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-chloro-1-methyl-N-phenylpyrazole-3-carboxamide
• Synonyms: N3-phenyl-5-chloro-1-methyl-1H-pyrazole-3-carboxamide

Database IDs

• MDL Number: MFCD00106212
• PubChem SID: 162068489
• PubChem CID: 2777243

CALCULATED PROPERTIES

• Acid pKa: 10.802495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.197894
• LogD (pH = 7.4): 2.197733
• Log P: 2.1978962
• Molar Refractivity: 74.9288 cm^3
• Polarizability: 23.449186 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true