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

• ChemBase ID: 17241
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: c1(c(c[nH]n1)C=O)C(C)(C)C
• Canonical SMILES: O=Cc1c[nH]nc1C(C)(C)C
• InChI: InChI=1S/C8H12N2O/c1-8(2,3)7-6(5-11)4-9-10-7/h4-5H,1-3H3,(H,9,10)
• InChIKey: JQCJTNPAWAQSFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-tert-butyl-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-(tert-Butyl)-1H-pyrazole-4-carbaldehyde; 3-tert-Butyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 1001020-17-2
• MDL Number: MFCD07186448
• PubChem SID: 160980548
• PubChem CID: 3159701

CALCULATED PROPERTIES

• Acid pKa: 12.910951
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9206885
• LogD (pH = 7.4): 1.9208355
• Log P: 1.9208387
• Molar Refractivity: 44.6233 cm^3
• Polarizability: 16.325243 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.03

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%