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

• ChemBase ID: 24909
• Molecular Formular: C10H11F3N2O2
• Molecular Mass: 248.2017496
• Monoisotopic Mass: 248.07726226
• SMILES: c1(nn(c(c1)C1CC1)CCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CCn1nc(cc1C1CC1)C(F)(F)F
• InChI: InChI=1S/C10H11F3N2O2/c11-10(12,13)8-5-7(6-1-2-6)15(14-8)4-3-9(16)17/h5-6H,1-4H2,(H,16,17)
• InChIKey: NSHHJMBUPYGXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03419751
• PubChem SID: 160988216
• PubChem CID: 7018513

CALCULATED PROPERTIES

• Acid pKa: 3.865324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36378932
• LogD (pH = 7.4): -1.2281339
• Log P: 2.0031314
• Molar Refractivity: 63.6902 cm^3
• Polarizability: 19.329365 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.762

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%