1-benzyl-3-tert-butyl-1H-pyrazole-5-carbonyl chloride

• ChemBase ID: 86545
• Molecular Formular: C15H17ClN2O
• Molecular Mass: 276.76128
• Monoisotopic Mass: 276.10294085
• SMILES: n1(c(cc(n1)C(C)(C)C)C(=O)Cl)Cc1ccccc1
• Canonical SMILES: ClC(=O)c1cc(nn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C15H17ClN2O/c1-15(2,3)13-9-12(14(16)19)18(17-13)10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3
• InChIKey: GXQKPPPBCMZVMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-tert-butyl-1H-pyrazole-5-carbonyl chloride
• IUPAC Traditional name: 2-benzyl-5-tert-butylpyrazole-3-carbonyl chloride
• Synonyms: 1-benzyl-3-(tert-butyl)-1H-pyrazole-5-carbonyl chloride

Database IDs

• CAS Number: 160233-29-4
• MDL Number: MFCD00084892
• PubChem SID: 162073661
• PubChem CID: 2799322

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.167375
• LogD (pH = 7.4): 4.167399
• Log P: 4.1673994
• Molar Refractivity: 88.8601 cm^3
• Polarizability: 29.530952 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%