3-(3,4-difluorophenyl)-1H-pyrazole

• ChemBase ID: 100963
• Molecular Formular: C9H6F2N2
• Molecular Mass: 180.1541464
• Monoisotopic Mass: 180.04990464
• SMILES: n1c(c2cc(c(cc2)F)F)cc[nH]1
• Canonical SMILES: Fc1ccc(cc1F)c1n[nH]cc1
• InChI: InChI=1S/C9H6F2N2/c10-7-2-1-6(5-8(7)11)9-3-4-12-13-9/h1-5H,(H,12,13)
• InChIKey: JCDZUGMQQWZARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(3,4-difluorophenyl)-1H-pyrazole
• Synonyms: 3-(3,4-Difluorophenyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD01940430
• PubChem SID: 162087005
• PubChem CID: 2774220

CALCULATED PROPERTIES

• Acid pKa: 14.797556
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5957468
• LogD (pH = 7.4): 2.5959072
• Log P: 2.5959094
• Molar Refractivity: 44.9424 cm^3
• Polarizability: 17.411097 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant