3-ethyl-2-(1H-pyrazol-1-yl)benzaldehyde

• ChemBase ID: 50218
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: n1(nccc1)c1c(C=O)cccc1CC
• Canonical SMILES: CCc1cccc(c1n1cccn1)C=O
• InChI: InChI=1S/C12H12N2O/c1-2-10-5-3-6-11(9-15)12(10)14-8-4-7-13-14/h3-9H,2H2,1H3
• InChIKey: WAORENYYQFYIRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-(1H-pyrazol-1-yl)benzaldehyde
• IUPAC Traditional name: 3-ethyl-2-(pyrazol-1-yl)benzaldehyde
• Synonyms: 3-Ethyl-2-(1H-pyrazol-1-yl)benzaldehyde

Database IDs

• MDL Number: MFCD09054727
• PubChem SID: 162054981
• PubChem CID: 53409748

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7295008
• LogD (pH = 7.4): 2.729556
• Log P: 2.7295568
• Molar Refractivity: 60.6459 cm^3
• Polarizability: 22.917767 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false