pentafluorophenyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate

• ChemBase ID: 96331
• Molecular Formular: C18H11F5N2O2
• Molecular Mass: 382.284156
• Monoisotopic Mass: 382.0740687
• SMILES: n1(c2ccc(cc2)C(=O)Oc2c(c(c(c(c2F)F)F)F)F)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C18H11F5N2O2/c1-8-7-9(2)25(24-8)11-5-3-10(4-6-11)18(26)27-17-15(22)13(20)12(19)14(21)16(17)23/h3-7H,1-2H3
• InChIKey: GQQALUKKLLEHOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
• IUPAC Traditional name: pentafluorophenyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
• Synonyms: pentafluorophenyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate; Pentafluorophenyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate 97%

Database IDs

• CAS Number: 941717-00-6
• MDL Number: MFCD09879978
• PubChem SID: 162082980
• PubChem CID: 24229762

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7636266
• LogD (pH = 7.4): 4.7649245
• Log P: 4.7649407
• Molar Refractivity: 87.0458 cm^3
• Polarizability: 31.795067 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85.5-86°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%