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

• ChemBase ID: 18825
• Molecular Formular: C9H9F3N2O2
• Molecular Mass: 234.1751696
• Monoisotopic Mass: 234.0616122
• SMILES: n1(nc(cc1C1CC1)C(F)(F)F)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(cc1C1CC1)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O2/c10-9(11,12)7-3-6(5-1-2-5)14(13-7)4-8(15)16/h3,5H,1-2,4H2,(H,15,16)
• InChIKey: WAWOVUXKYBKOBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 957487-30-8
• MDL Number: MFCD03419739
• PubChem SID: 160982132
• PubChem CID: 6485414

CALCULATED PROPERTIES

• Acid pKa: 3.4323444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29101124
• LogD (pH = 7.4): -1.6285343
• Log P: 1.7661186
• Molar Refractivity: 58.9908 cm^3
• Polarizability: 17.554007 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.62

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%