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

• ChemBase ID: 97662
• Molecular Formular: C11H10F2N2O
• Molecular Mass: 224.2067064
• Monoisotopic Mass: 224.07611939
• SMILES: [nH]1nc(cc1c1ccc(cc1)OC)C(F)F
• Canonical SMILES: COc1ccc(cc1)c1[nH]nc(c1)C(F)F
• InChI: InChI=1S/C11H10F2N2O/c1-16-8-4-2-7(3-5-8)9-6-10(11(12)13)15-14-9/h2-6,11H,1H3,(H,14,15)
• InChIKey: RQTLTZHBBOVPLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)-5-(4-methoxyphenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(difluoromethyl)-5-(4-methoxyphenyl)-1H-pyrazole
• Synonyms: 3-Difluoromethyl-5-(4-methoxyphenyl)pyrazole 97%

Database IDs

• MDL Number: MFCD04039282
• PubChem SID: 162084247
• PubChem CID: 2782519

CALCULATED PROPERTIES

• Acid pKa: 13.066754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.233022
• LogD (pH = 7.4): 2.2330282
• Log P: 2.2330291
• Molar Refractivity: 55.9526 cm^3
• Polarizability: 21.83581 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant