3-(1H-pyrazol-1-ylmethyl)benzaldehyde

• ChemBase ID: 101374
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(nccc1)Cc1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C11H10N2O/c14-9-11-4-1-3-10(7-11)8-13-6-2-5-12-13/h1-7,9H,8H2
• InChIKey: VKSSMLBTEXYZDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-ylmethyl)benzaldehyde
• IUPAC Traditional name: 3-(pyrazol-1-ylmethyl)benzaldehyde
• Synonyms: 3-(1H-pyrazol-1-ylmethyl)benzaldehyde

Database IDs

• CAS Number: 78425-11-3
• MDL Number: MFCD08059836
• PubChem SID: 162088558
• PubChem CID: 18525878

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.8379581
• LogD (pH = 7.4): 1.8380798
• Log P: 1.8380814
• Molar Refractivity: 66.158 cm^3
• Polarizability: 20.380587 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Product Information

• Purity: 97%