1-(3,4-difluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 118779
• Molecular Formular: C11H8F2N2O2
• Molecular Mass: 238.1902264
• Monoisotopic Mass: 238.05538395
• SMILES: c1(c(n(nc1)c1cc(c(cc1)F)F)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C11H8F2N2O2/c1-6-8(11(16)17)5-14-15(6)7-2-3-9(12)10(13)4-7/h2-5H,1H3,(H,16,17)
• InChIKey: ZPUYQNXDSDQEHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(3,4-difluorophenyl)-5-methylpyrazole-4-carboxylic acid
• Synonyms: 1-(3,4-difluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD13704102
• PubChem SID: 162098735
• PubChem CID: 22227915

CALCULATED PROPERTIES

• Acid pKa: 3.2526278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.040041946
• LogD (pH = 7.4): -1.2369123
• Log P: 2.2016125
• Molar Refractivity: 57.2584 cm^3
• Polarizability: 20.987993 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.811

Product Information

• Purity: 95+%