4-chloro-3-(difluoromethyl)-5-(4-methoxyphenyl)-1H-pyrazole

• ChemBase ID: 96822
• Molecular Formular: C11H9ClF2N2O
• Molecular Mass: 258.6517664
• Monoisotopic Mass: 258.03714704
• SMILES: [nH]1nc(c(c1c1ccc(cc1)OC)Cl)C(F)F
• Canonical SMILES: COc1ccc(cc1)c1[nH]nc(c1Cl)C(F)F
• InChI: InChI=1S/C11H9ClF2N2O/c1-17-7-4-2-6(3-5-7)9-8(12)10(11(13)14)16-15-9/h2-5,11H,1H3,(H,15,16)
• InChIKey: AQYOAKLMQCWPCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(difluoromethyl)-5-(4-methoxyphenyl)-1H-pyrazole
• IUPAC Traditional name: 4-chloro-3-(difluoromethyl)-5-(4-methoxyphenyl)-1H-pyrazole
• Synonyms: 4-Chloro-3-difluoromethyl-5-(4-methoxyphenyl)pyrazole

Database IDs

• MDL Number: MFCD04039249
• PubChem SID: 162083468
• PubChem CID: 2782468

CALCULATED PROPERTIES

• Acid pKa: 12.324509
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8370726
• LogD (pH = 7.4): 2.8370688
• Log P: 2.8370738
• Molar Refractivity: 60.7574 cm^3
• Polarizability: 23.815424 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant