1-(3,3,3-trifluoropropyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 283492
• Molecular Formular: C7H7F3N2O2
• Molecular Mass: 208.1378896
• Monoisotopic Mass: 208.04596213
• SMILES: c1(nn(cc1)CCC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccn(n1)CCC(F)(F)F
• InChI: InChI=1S/C7H7F3N2O2/c8-7(9,10)2-4-12-3-1-5(11-12)6(13)14/h1,3H,2,4H2,(H,13,14)
• InChIKey: XMSUVTNRSBZIEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,3,3-trifluoropropyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(3,3,3-trifluoropropyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD18262339
• PubChem SID: 180669023
• PubChem CID: 50896739

CALCULATED PROPERTIES

• Acid pKa: 3.171954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0253067
• LogD (pH = 7.4): -2.2183917
• Log P: 1.2826548
• Molar Refractivity: 51.7475 cm^3
• Polarizability: 14.691164 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.033

Product Information

• Purity: 95%