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

• ChemBase ID: 86551
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: n1(c(cc(n1)C)C(=O)Cl)C(C)(C)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)Cl)C(C)(C)C
• InChI: InChI=1S/C9H13ClN2O/c1-6-5-7(8(10)13)12(11-6)9(2,3)4/h5H,1-4H3
• InChIKey: QHWPUBKIGZTZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175277-10-8
• MDL Number: MFCD00084915
• PubChem SID: 162073667
• PubChem CID: 2799340

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6973006
• LogD (pH = 7.4): 1.6973487
• Log P: 1.6973493
• Molar Refractivity: 64.3507 cm^3
• Polarizability: 19.979097 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%