3-(chloromethyl)-N-(1-methyl-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 81746
• Molecular Formular: C12H12ClN3O
• Molecular Mass: 249.69618
• Monoisotopic Mass: 249.0668897
• SMILES: N(c1ccnn1C)C(=O)c1cccc(c1)CCl
• Canonical SMILES: ClCc1cccc(c1)C(=O)Nc1ccnn1C
• InChI: InChI=1S/C12H12ClN3O/c1-16-11(5-6-14-16)15-12(17)10-4-2-3-9(7-10)8-13/h2-7H,8H2,1H3,(H,15,17)
• InChIKey: FGINNLOSASTMRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-N-(1-methyl-1H-pyrazol-5-yl)benzamide
• IUPAC Traditional name: 3-(chloromethyl)-N-(2-methylpyrazol-3-yl)benzamide
• Synonyms: 3-(chloromethyl)-N-(1-methyl-1H-pyrazol-5-yl)benzamide

Database IDs

• MDL Number: MFCD01763726
• PubChem SID: 162068865
• PubChem CID: 2777711

CALCULATED PROPERTIES

• Acid pKa: 11.641046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1694427
• LogD (pH = 7.4): 2.1694992
• Log P: 2.1695237
• Molar Refractivity: 79.6151 cm^3
• Polarizability: 25.185152 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true