3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 19266
• Molecular Formular: C5H3F3N2O2
• Molecular Mass: 180.0847296
• Monoisotopic Mass: 180.01466201
• SMILES: c1(cc(n[nH]1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1n[nH]c(c1)C(F)(F)F
• InChI: InChI=1S/C5H3F3N2O2/c6-5(7,8)3-1-2(4(11)12)9-10-3/h1H,(H,9,10)(H,11,12)
• InChIKey: CIVNBJPTGRMGRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid; 5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(trifluoromethyl)-2H-pyrazole-3-carboxylic acid; 5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid; 5-(Trifluoromethyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 129768-28-1; 129768-28-1
• MDL Number: MFCD03094951; MFCD03074352
• PubChem SID: 160982573
• PubChem CID: 4193848

CALCULATED PROPERTIES

• Acid pKa: 3.4762578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.895733
• LogD (pH = 7.4): -2.261596
• Log P: 1.1187127
• Molar Refractivity: 32.4808 cm^3
• Polarizability: 11.269577 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173 °C
• Hydrophobicity(logP): 1.664

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%