5-(difluoromethyl)-1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 244133
• Molecular Formular: C9H12F2N2O2
• Molecular Mass: 218.2005864
• Monoisotopic Mass: 218.08668407
• SMILES: c1(c(cnn1CC(C)C)C(=O)O)C(F)F
• Canonical SMILES: FC(c1n(CC(C)C)ncc1C(=O)O)F
• InChI: InChI=1S/C9H12F2N2O2/c1-5(2)4-13-7(8(10)11)6(3-12-13)9(14)15/h3,5,8H,4H2,1-2H3,(H,14,15)
• InChIKey: OYFBYMFSYFWNMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(difluoromethyl)-1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
• Synonyms: 5-(difluoromethyl)-1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD17240902
• PubChem SID: 164300043
• PubChem CID: 62891958

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.3395011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.53644764
• LogD (pH = 7.4): -1.8061111
• Log P: 1.612081
• Molar Refractivity: 60.9233 cm^3
• Polarizability: 18.283833 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.613

Product Information

• Purity: 95%