3-(2,4-difluorophenyl)-1H-pyrazole

• ChemBase ID: 100961
• Molecular Formular: C9H6F2N2
• Molecular Mass: 180.1541464
• Monoisotopic Mass: 180.04990464
• SMILES: n1c(c2c(cc(cc2)F)F)cc[nH]1
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1
• InChI: InChI=1S/C9H6F2N2/c10-6-1-2-7(8(11)5-6)9-3-4-12-13-9/h1-5H,(H,12,13)
• InChIKey: BQADOWRGYCGUND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-difluorophenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(2,4-difluorophenyl)-1H-pyrazole
• Synonyms: 3-(2,4-Difluorophenyl)pyrazole

Database IDs

• MDL Number: MFCD01940429
• PubChem SID: 162087004
• PubChem CID: 2774216

CALCULATED PROPERTIES

• Acid pKa: 14.531058
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5958414
• LogD (pH = 7.4): 2.5959084
• Log P: 2.5959094
• Molar Refractivity: 44.9424 cm^3
• Polarizability: 17.41913 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant