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

• ChemBase ID: 272419
• Molecular Formular: C11H5ClF5N3O2
• Molecular Mass: 341.621316
• Monoisotopic Mass: 340.9990452
• SMILES: c1(n(ncc1C(=O)O)c1ncccc1Cl)C(C(F)(F)F)(F)F
• Canonical SMILES: Clc1cccnc1n1ncc(c1C(C(F)(F)F)(F)F)C(=O)O
• InChI: InChI=1S/C11H5ClF5N3O2/c12-6-2-1-3-18-8(6)20-7(5(4-19-20)9(21)22)10(13,14)11(15,16)17/h1-4H,(H,21,22)
• InChIKey: SXHFMWCGGCPNRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483175
• PubChem SID: 164328329
• PubChem CID: 52908193

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.3144479
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0259708
• LogD (pH = 7.4): -0.22722724
• Log P: 3.1959693
• Molar Refractivity: 65.1565 cm^3
• Polarizability: 23.359997 Å^3
• Polar Surface Area: 68.01 Å^2

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 2.627

Product Information

• Purity: 95%