methyl 2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoate

• ChemBase ID: 96831
• Molecular Formular: C13H11F3N2O2
• Molecular Mass: 284.2338496
• Monoisotopic Mass: 284.07726226
• SMILES: n1c(cc(c2c(cccc2)C(=O)OC)n1C)C(F)(F)F
• Canonical SMILES: COC(=O)c1ccccc1c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C13H11F3N2O2/c1-18-10(7-11(17-18)13(14,15)16)8-5-3-4-6-9(8)12(19)20-2/h3-7H,1-2H3
• InChIKey: VBXXEOGWKRJBBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoate
• IUPAC Traditional name: methyl 2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoate
• Synonyms: 5-[2-(Methoxycarbonyl)phenyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole; Methyl 2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoate

Database IDs

• CAS Number: 898289-62-8
• MDL Number: MFCD09879929
• PubChem SID: 162083477
• PubChem CID: 24229663

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2355072
• LogD (pH = 7.4): 3.2355082
• Log P: 3.2355082
• Molar Refractivity: 77.6021 cm^3
• Polarizability: 25.358047 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 90%