3-tert-butyl-1H-pyrazole-5-carbaldehyde

• ChemBase ID: 38126
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: c1([nH]nc(c1)C(C)(C)C)C=O
• Canonical SMILES: O=Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C8H12N2O/c1-8(2,3)7-4-6(5-11)9-10-7/h4-5H,1-3H3,(H,9,10)
• InChIKey: UPKIRZZYJRVBSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1H-pyrazole-5-carbaldehyde; 5-tert-butyl-1H-pyrazole-3-carbaldehyde
• IUPAC Traditional name: 5-tert-butyl-2H-pyrazole-3-carbaldehyde; 5-tert-butyl-1H-pyrazole-3-carbaldehyde
• Synonyms: 3-tert-Butyl-1H-pyrazole-5-carbaldehyde; 5-tert-Butyl-1H-pyrazole-3-carbaldehyde; 5-tert-butyl-1H-pyrazole-3-carbaldehyde

Database IDs

• CAS Number: 865138-11-0
• MDL Number: MFCD09864384; MFCD12028432
• PubChem SID: 161001433
• PubChem CID: 23157265

CALCULATED PROPERTIES

• Acid pKa: 13.156999
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1295147
• LogD (pH = 7.4): 2.12858
• Log P: 2.1295326
• Molar Refractivity: 44.4876 cm^3
• Polarizability: 16.330076 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H12N2O

DETAILS

Sigma Aldrich - CBR00495

Other Notes
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Legal Information
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