2-[1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid

• ChemBase ID: 264434
• Molecular Formular: C8H10F2N2O2
• Molecular Mass: 204.1740064
• Monoisotopic Mass: 204.07103401
• SMILES: n1(nc(c(c1C)CC(=O)O)C)C(F)F
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1C)C(F)F
• InChI: InChI=1S/C8H10F2N2O2/c1-4-6(3-7(13)14)5(2)12(11-4)8(9)10/h8H,3H2,1-2H3,(H,13,14)
• InChIKey: FVFASAFOCBCBNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid
• IUPAC Traditional name: [1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
• Synonyms: 2-[1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD13368218
• PubChem SID: 164320344
• PubChem CID: 47002204

CALCULATED PROPERTIES

• Acid pKa: 3.9150732
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31689373
• LogD (pH = 7.4): -1.9208835
• Log P: 1.1088741
• Molar Refractivity: 56.0191 cm^3
• Polarizability: 16.444553 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.263

Product Information

• Purity: 95%