4-(difluoromethyl)-1-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 244810
• Molecular Formular: C9H12F2N2O2
• Molecular Mass: 218.2005864
• Monoisotopic Mass: 218.08668407
• SMILES: c1(c(cn(n1)CC(C)C)C(F)F)C(=O)O
• Canonical SMILES: CC(Cn1cc(c(n1)C(=O)O)C(F)F)C
• InChI: InChI=1S/C9H12F2N2O2/c1-5(2)3-13-4-6(8(10)11)7(12-13)9(14)15/h4-5,8H,3H2,1-2H3,(H,14,15)
• InChIKey: QGCMTOXSXOEFLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethyl)-1-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-(difluoromethyl)-1-(2-methylpropyl)pyrazole-3-carboxylic acid
• Synonyms: 4-(difluoromethyl)-1-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD22741251
• PubChem SID: 164300720
• PubChem CID: 71757589

CALCULATED PROPERTIES

• Acid pKa: 3.0861125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30588806
• LogD (pH = 7.4): -1.3855513
• Log P: 2.0779302
• Molar Refractivity: 60.6738 cm^3
• Polarizability: 18.286741 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.613

Product Information

• Purity: 95%