5-(pyridin-2-yl)-1H-pyrazole-3-carbaldehyde

• ChemBase ID: 240356
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: O=Cc1cc([nH]n1)c1ccccn1
• Canonical SMILES: O=Cc1n[nH]c(c1)c1ccccn1
• InChI: InChI=1S/C9H7N3O/c13-6-7-5-9(12-11-7)8-3-1-2-4-10-8/h1-6H,(H,11,12)
• InChIKey: BWGGGEBEZJGPHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-2-yl)-1H-pyrazole-3-carbaldehyde
• IUPAC Traditional name: 5-(pyridin-2-yl)-1H-pyrazole-3-carbaldehyde
• Synonyms: 5-pyridin-2-yl-1H-pyrazole-3-carbaldehyde

Database IDs

• MDL Number: MFCD16680619
• PubChem SID: 164296266
• PubChem CID: 58948851

CALCULATED PROPERTIES

• Acid pKa: 9.321152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3933067
• LogD (pH = 7.4): 1.3947477
• Log P: 1.3998797
• Molar Refractivity: 48.429 cm^3
• Polarizability: 19.092089 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.34

Product Information

• Purity: 95%