2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 24913
• Molecular Formular: C9H8ClF3N2O2
• Molecular Mass: 268.6202296
• Monoisotopic Mass: 268.02263985
• SMILES: c1(c(c(n(n1)CC(=O)O)C1CC1)Cl)C(F)(F)F
• Canonical SMILES: OC(=O)Cn1nc(c(c1C1CC1)Cl)C(F)(F)F
• InChI: InChI=1S/C9H8ClF3N2O2/c10-6-7(4-1-2-4)15(3-5(16)17)14-8(6)9(11,12)13/h4H,1-3H2,(H,16,17)
• InChIKey: BAFHZHYAHQEHCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
• Synonyms: 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid; [4-Chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD03419740
• PubChem SID: 160988220
• PubChem CID: 19619539

CALCULATED PROPERTIES

• Acid pKa: 3.0913157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.008641875
• LogD (pH = 7.4): -1.0925506
• Log P: 2.3701632
• Molar Refractivity: 63.7956 cm^3
• Polarizability: 19.603165 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.144

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%