5-chloro-N-(3-fluorophenyl)-1-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 95779
• Molecular Formular: C11H9ClFN3O
• Molecular Mass: 253.6600632
• Monoisotopic Mass: 253.04181782
• SMILES: n1cc(c(n1C)Cl)C(=O)Nc1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)NC(=O)c1cnn(c1Cl)C
• InChI: InChI=1S/C11H9ClFN3O/c1-16-10(12)9(6-14-16)11(17)15-8-4-2-3-7(13)5-8/h2-6H,1H3,(H,15,17)
• InChIKey: DZMRSSFHWUHIGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-(3-fluorophenyl)-1-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-chloro-N-(3-fluorophenyl)-1-methylpyrazole-4-carboxamide
• Synonyms: 5-chloro-N-(3-fluorophenyl)-1-methyl-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD02089685
• PubChem SID: 162082428
• PubChem CID: 2780377

CALCULATED PROPERTIES

• Acid pKa: 9.874051
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9547249
• LogD (pH = 7.4): 1.9533651
• Log P: 1.9547479
• Molar Refractivity: 75.5172 cm^3
• Polarizability: 23.212101 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true