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

• ChemBase ID: 240357
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: O=Cc1cc([nH]n1)c1ccncc1
• Canonical SMILES: O=Cc1cc([nH]n1)c1ccncc1
• InChI: InChI=1S/C9H7N3O/c13-6-8-5-9(12-11-8)7-1-3-10-4-2-7/h1-6H,(H,11,12)
• InChIKey: JVZCCANJMRRJHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-4-yl)-1H-pyrazole-3-carbaldehyde
• IUPAC Traditional name: 5-(pyridin-4-yl)-1H-pyrazole-3-carbaldehyde
• Synonyms: 5-pyridin-4-yl-1H-pyrazole-3-carbaldehyde

Database IDs

• MDL Number: MFCD16680620
• PubChem SID: 164296267
• PubChem CID: 62111676

CALCULATED PROPERTIES

• Acid pKa: 10.06291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9418146
• LogD (pH = 7.4): 1.012101
• Log P: 1.0140293
• Molar Refractivity: 48.801 cm^3
• Polarizability: 19.084642 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.13

Product Information

• Purity: 95%