methyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 288572
• Molecular Formular: C6H5F3N2O2
• Molecular Mass: 194.1113096
• Monoisotopic Mass: 194.03031207
• SMILES: COC(=O)c1c[nH]nc1C(F)(F)F
• Canonical SMILES: COC(=O)c1c[nH]nc1C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O2/c1-13-5(12)3-2-10-11-4(3)6(7,8)9/h2H,1H3,(H,10,11)
• InChIKey: QWSUIVAZSMPWAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: methyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• Synonyms: Methyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 61859-96-9
• MDL Number: MFCD13151914
• PubChem SID: 180674103
• PubChem CID: 58020781

CALCULATED PROPERTIES

• Acid pKa: 8.413516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5440798
• LogD (pH = 7.4): 1.5047369
• Log P: 1.5446056
• Molar Refractivity: 37.3724 cm^3
• Polarizability: 13.202206 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%