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

• ChemBase ID: 262627
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: c1(c(nn(c1)C)c1ccncc1)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccncc1)C
• InChI: InChI=1S/C10H9N3O/c1-13-6-9(7-14)10(12-13)8-2-4-11-5-3-8/h2-7H,1H3
• InChIKey: FOQBVMJHHJXDNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11180173
• PubChem SID: 164318537
• PubChem CID: 43141310

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.92335504
• LogD (pH = 7.4): 0.9289397
• Log P: 0.92901146
• Molar Refractivity: 64.1527 cm^3
• Polarizability: 20.852428 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 0.62

Product Information

• Purity: 95%