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

• ChemBase ID: 101996
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: n1c(cc(n1C(C)(C)C)C)C(=O)Cl
• Canonical SMILES: ClC(=O)c1nn(c(c1)C)C(C)(C)C
• InChI: InChI=1S/C9H13ClN2O/c1-6-5-7(8(10)13)11-12(6)9(2,3)4/h5H,1-4H3
• InChIKey: BUXVJLQSMVDBHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 306936-94-7
• MDL Number: MFCD02180875
• PubChem SID: 162088633
• PubChem CID: 2735683

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2313883
• LogD (pH = 7.4): 2.2313898
• Log P: 2.2313898
• Molar Refractivity: 64.6594 cm^3
• Polarizability: 19.984797 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%