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

• ChemBase ID: 252636
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: c1(c(n[nH]c1)c1cnccc1)C=O
• Canonical SMILES: O=Cc1c[nH]nc1c1cccnc1
• InChI: InChI=1S/C9H7N3O/c13-6-8-5-11-12-9(8)7-2-1-3-10-4-7/h1-6H,(H,11,12)
• InChIKey: BNHOXIYCATUVLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05181524
• PubChem SID: 164308546
• PubChem CID: 16227346

CALCULATED PROPERTIES

• Acid pKa: 12.551273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78912365
• LogD (pH = 7.4): 0.80512357
• Log P: 0.8053354
• Molar Refractivity: 48.9367 cm^3
• Polarizability: 19.092524 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 1.13

Product Information

• Purity: 95%