1-(pyridin-2-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 259554
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: n1(ncc(c1)C=O)c1ncccc1
• Canonical SMILES: O=Cc1cnn(c1)c1ccccn1
• InChI: InChI=1S/C9H7N3O/c13-7-8-5-11-12(6-8)9-3-1-2-4-10-9/h1-7H
• InChIKey: AWTKXJUKCIXCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(pyridin-2-yl)pyrazole-4-carbaldehyde
• Synonyms: 1-(pyridin-2-yl)-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 896717-66-1
• MDL Number: MFCD09054737
• PubChem SID: 164315464
• PubChem CID: 24704893

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1482731
• LogD (pH = 7.4): 1.1483508
• Log P: 1.1483518
• Molar Refractivity: 49.1603 cm^3
• Polarizability: 17.746035 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.062

Product Information

• Purity: 95%