3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-1H-pyrazole-5-carbonyl chloride

• ChemBase ID: 73766
• Molecular Formular: C15H15Cl3N2O
• Molecular Mass: 345.6514
• Monoisotopic Mass: 344.02499615
• SMILES: n1c(cc(n1Cc1ccc(cc1Cl)Cl)C(=O)Cl)C(C)(C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cn1nc(cc1C(=O)Cl)C(C)(C)C
• InChI: InChI=1S/C15H15Cl3N2O/c1-15(2,3)13-7-12(14(18)21)20(19-13)8-9-4-5-10(16)6-11(9)17/h4-7H,8H2,1-3H3
• InChIKey: HZVOAGUTHDHWSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-1H-pyrazole-5-carbonyl chloride
• IUPAC Traditional name: 5-tert-butyl-2-[(2,4-dichlorophenyl)methyl]pyrazole-3-carbonyl chloride
• Synonyms: 3-tert-Butyl-1-(2,4-dichlorobenzyl)-1H-pyrazole-5-carbonyl chloride

Database IDs

• CAS Number: 306937-15-5
• MDL Number: MFCD01765431
• PubChem SID: 162038685
• PubChem CID: 2735665

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3754644
• LogD (pH = 7.4): 5.3754883
• Log P: 5.3754888
• Molar Refractivity: 98.4697 cm^3
• Polarizability: 33.342873 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 156-158°C/1mm

Safety Information

• Storage Warning: Irritant