3-tert-butyl-1-[(3-methylphenyl)methyl]-1H-pyrazole-5-carbonyl chloride

• ChemBase ID: 81541
• Molecular Formular: C16H19ClN2O
• Molecular Mass: 290.78786
• Monoisotopic Mass: 290.11859092
• SMILES: n1c(cc(n1Cc1cccc(c1)C)C(=O)Cl)C(C)(C)C
• Canonical SMILES: Cc1cccc(c1)Cn1nc(cc1C(=O)Cl)C(C)(C)C
• InChI: InChI=1S/C16H19ClN2O/c1-11-6-5-7-12(8-11)10-19-13(15(17)20)9-14(18-19)16(2,3)4/h5-9H,10H2,1-4H3
• InChIKey: WXSHPSYDSRQNLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01765430
• PubChem SID: 162068660
• PubChem CID: 2735675

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.680796
• LogD (pH = 7.4): 4.6808205
• Log P: 4.6808205
• Molar Refractivity: 93.9013 cm^3
• Polarizability: 31.294027 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 160°C/3mm

Safety Information

• Storage Warning: Irritant