4-bromo-3-tert-butyl-1H-pyrazole

• ChemBase ID: 38045
• Molecular Formular: C7H11BrN2
• Molecular Mass: 203.07964
• Monoisotopic Mass: 202.01056036
• SMILES: c1(c(c[nH]n1)Br)C(C)(C)C
• Canonical SMILES: CC(c1n[nH]cc1Br)(C)C
• InChI: InChI=1S/C7H11BrN2/c1-7(2,3)6-5(8)4-9-10-6/h4H,1-3H3,(H,9,10)
• InChIKey: AJQIBAOGDNNNPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-tert-butyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3-tert-butyl-1H-pyrazole
• Synonyms: 4-Bromo-3-tert-butyl-1H-pyrazole; 4-Bromo-3-tert-butyl-1H-pyrazole

Database IDs

• CAS Number: 60061-63-4; 18704-37-5
• MDL Number: MFCD00127339; MFCD11893510
• PubChem SID: 161001352
• PubChem CID: 1473124

CALCULATED PROPERTIES

• Acid pKa: 14.037397
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.976911
• LogD (pH = 7.4): 2.9770868
• Log P: 2.977089
• Molar Refractivity: 45.6621 cm^3
• Polarizability: 17.264704 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H11BrN2

DETAILS

Sigma Aldrich - CBR00183

Other Notes
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Legal Information
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