1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 283599
• Molecular Formular: C10H6F3N3O2
• Molecular Mass: 257.1687496
• Monoisotopic Mass: 257.04121111
• SMILES: n1c(ccn1c1ncc(C(F)(F)F)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccn(n1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C10H6F3N3O2/c11-10(12,13)6-1-2-8(14-5-6)16-4-3-7(15-16)9(17)18/h1-5H,(H,17,18)
• InChIKey: CSRAZBQUAVXIOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-3-carboxylic acid
• Synonyms: 1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08696966
• PubChem SID: 180669130
• PubChem CID: 19624583

CALCULATED PROPERTIES

• Acid pKa: 3.1635144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.044582017
• LogD (pH = 7.4): -1.0946962
• Log P: 2.3571312
• Molar Refractivity: 55.4342 cm^3
• Polarizability: 19.624628 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.871

Product Information

• Purity: 95%