4-(1H-pyrazol-1-ylmethyl)benzaldehyde

• ChemBase ID: 30832
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(nccc1)Cc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C11H10N2O/c14-9-11-4-2-10(3-5-11)8-13-7-1-6-12-13/h1-7,9H,8H2
• InChIKey: FAURNROAEFQBHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-ylmethyl)benzaldehyde
• IUPAC Traditional name: 4-(pyrazol-1-ylmethyl)benzaldehyde
• Synonyms: 4-(1H-pyrazol-1-ylmethyl)benzaldehyde; 4-Pyrazol-1-ylmethyl-benzaldehyde

Database IDs

• CAS Number: 887922-90-9
• MDL Number: MFCD08059835
• PubChem SID: 160994139
• PubChem CID: 18525876

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8379581
• LogD (pH = 7.4): 1.8380798
• Log P: 1.8380814
• Molar Refractivity: 66.158 cm^3
• Polarizability: 20.380629 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

Product Information

• Purity: 97%