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

• ChemBase ID: 81781
• Molecular Formular: C12H12ClN3O2
• Molecular Mass: 265.69558
• Monoisotopic Mass: 265.06180432
• SMILES: n1cc(c(n1C)Cl)C(=O)Nc1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)NC(=O)c1cnn(c1Cl)C
• InChI: InChI=1S/C12H12ClN3O2/c1-16-11(13)10(7-14-16)12(17)15-8-4-3-5-9(6-8)18-2/h3-7H,1-2H3,(H,15,17)
• InChIKey: WWLJMMNRBTUBCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02089687
• PubChem SID: 162068900
• PubChem CID: 2777748

CALCULATED PROPERTIES

• Acid pKa: 10.484299
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6543648
• LogD (pH = 7.4): 1.654035
• Log P: 1.6543747
• Molar Refractivity: 81.764 cm^3
• Polarizability: 26.0048 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true