1-(pyridin-3-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 274205
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: n1(ncc(c1)C=O)c1cnccc1
• Canonical SMILES: O=Cc1cnn(c1)c1cccnc1
• InChI: InChI=1S/C9H7N3O/c13-7-8-4-11-12(6-8)9-2-1-3-10-5-9/h1-7H
• InChIKey: WFVPWRGLCLBLNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(pyridin-3-yl)pyrazole-4-carbaldehyde
• Synonyms: 1-(pyridin-3-yl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD18838744
• PubChem SID: 164330115
• PubChem CID: 54593067

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.45921162
• LogD (pH = 7.4): 0.5525265
• Log P: 0.5538942
• Molar Refractivity: 48.8468 cm^3
• Polarizability: 18.408361 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.608

Product Information

• Purity: 95%