1-(3-chloropyridin-2-yl)-5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 272165
• Molecular Formular: C10H6ClF2N3O2
• Molecular Mass: 273.6233464
• Monoisotopic Mass: 273.01166057
• SMILES: n1(c(c(cn1)C(=O)O)C(F)F)c1ncccc1Cl
• Canonical SMILES: FC(c1c(cnn1c1ncccc1Cl)C(=O)O)F
• InChI: InChI=1S/C10H6ClF2N3O2/c11-6-2-1-3-14-9(6)16-7(8(12)13)5(4-15-16)10(17)18/h1-4,8H,(H,17,18)
• InChIKey: ADLXIHFVNXZHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropyridin-2-yl)-5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(3-chloropyridin-2-yl)-5-(difluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(3-chloropyridin-2-yl)-5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD18089519
• PubChem SID: 164328075
• PubChem CID: 50990487

CALCULATED PROPERTIES

• Acid pKa: 3.3260422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15247717
• LogD (pH = 7.4): -1.4141028
• Log P: 2.006566
• Molar Refractivity: 59.5988 cm^3
• Polarizability: 21.722816 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 1.544

Product Information

• Purity: 95%