5-(difluoromethyl)-1-ethyl-3-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 282926
• Molecular Formular: C8H10F2N2O2
• Molecular Mass: 204.1740064
• Monoisotopic Mass: 204.07103401
• SMILES: c1(c(c(nn1CC)C)C(=O)O)C(F)F
• Canonical SMILES: CCn1nc(c(c1C(F)F)C(=O)O)C
• InChI: InChI=1S/C8H10F2N2O2/c1-3-12-6(7(9)10)5(8(13)14)4(2)11-12/h7H,3H2,1-2H3,(H,13,14)
• InChIKey: FKMBFUPWRGRSII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22369999
• PubChem SID: 180668457
• PubChem CID: 72127189

CALCULATED PROPERTIES

• Acid pKa: 3.1767604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4967389
• LogD (pH = 7.4): -2.602597
• Log P: 0.6750769
• Molar Refractivity: 56.5192 cm^3
• Polarizability: 16.422472 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.654

Product Information

• Purity: 95%