1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl 4-tert-butylbenzoate

• ChemBase ID: 95682
• Molecular Formular: C16H17F3N2O2
• Molecular Mass: 326.3135896
• Monoisotopic Mass: 326.12421245
• SMILES: n1c(cc(n1C)OC(=O)c1ccc(cc1)C(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)Oc1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O2/c1-15(2,3)11-7-5-10(6-8-11)14(22)23-13-9-12(16(17,18)19)20-21(13)4/h5-9H,1-4H3
• InChIKey: FPANFESMSKNFBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl 4-tert-butylbenzoate
• IUPAC Traditional name: 2-methyl-5-(trifluoromethyl)pyrazol-3-yl 4-tert-butylbenzoate
• Synonyms: 1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl 4-(tert-butyl)benzoate

Database IDs

• MDL Number: MFCD00122005
• PubChem SID: 162082331
• PubChem CID: 2780223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.960587
• LogD (pH = 7.4): 4.9605875
• Log P: 4.9605875
• Molar Refractivity: 90.2852 cm^3
• Polarizability: 29.472828 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true