3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 243363
• Molecular Formular: C6H7F2N3O
• Molecular Mass: 175.1360864
• Monoisotopic Mass: 175.0557183
• SMILES: c1(c(nn(c1)C)C(F)F)C(=O)N
• Canonical SMILES: Cn1nc(c(c1)C(=O)N)C(F)F
• InChI: InChI=1S/C6H7F2N3O/c1-11-2-3(6(9)12)4(10-11)5(7)8/h2,5H,1H3,(H2,9,12)
• InChIKey: XNXCINUKGNQCEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
• Synonyms: 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD20696769
• PubChem SID: 164299273
• PubChem CID: 46928351

CALCULATED PROPERTIES

• Acid pKa: 12.479399
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20221025
• LogD (pH = 7.4): -0.20220648
• Log P: -0.2022097
• Molar Refractivity: 48.7701 cm^3
• Polarizability: 13.363115 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): -1.004

Product Information

• Purity: 95%