2-(1H-pyrazol-1-ylmethyl)benzaldehyde

• ChemBase ID: 307095
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(nccc1)Cc1c(C=O)cccc1
• Canonical SMILES: O=Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C11H10N2O/c14-9-11-5-2-1-4-10(11)8-13-7-3-6-12-13/h1-7,9H,8H2
• InChIKey: GTXQNNIQUDFPEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-ylmethyl)benzaldehyde
• IUPAC Traditional name: 2-(pyrazol-1-ylmethyl)benzaldehyde
• Synonyms: 2-(1H-pyrazol-1-ylmethyl)benzaldehyde

Database IDs

• MDL Number: MFCD09864294

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8379582
• LogD (pH = 7.4): 1.8380798
• Log P: 1.8380814
• Molar Refractivity: 66.158 cm^3
• Polarizability: 20.381681 Å^3
• Polar Surface Area: 34.89 Å^2