4-tert-butylphenyl 3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enoate

• ChemBase ID: 95755
• Molecular Formular: C18H18ClF3N2O2
• Molecular Mass: 386.7959296
• Monoisotopic Mass: 386.10089017
• SMILES: n1c(c(c(n1C)Cl)/C=C/C(=O)Oc1ccc(cc1)C(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(Oc1ccc(cc1)C(C)(C)C)/C=C/c1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C18H18ClF3N2O2/c1-17(2,3)11-5-7-12(8-6-11)26-14(25)10-9-13-15(18(20,21)22)23-24(4)16(13)19/h5-10H,1-4H3
• InChIKey: OOSPWZQDLUQENI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylphenyl 3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enoate
• IUPAC Traditional name: 4-tert-butylphenyl 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
• Synonyms: 4-(tert-butyl)phenyl 3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acrylate

Database IDs

• MDL Number: MFCD00209275
• PubChem SID: 162082404
• PubChem CID: 5709205

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7289424
• LogD (pH = 7.4): 5.7289424
• Log P: 5.7289424
• Molar Refractivity: 105.5835 cm^3
• Polarizability: 34.93553 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false