3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 124893
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1(nc(c(c1C)C=O)C)c1ncccc1
• Canonical SMILES: O=Cc1c(C)nn(c1C)c1ccccn1
• InChI: InChI=1S/C11H11N3O/c1-8-10(7-15)9(2)14(13-8)11-5-3-4-6-12-11/h3-7H,1-2H3
• InChIKey: MEKAOWILVRNTKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3,5-dimethyl-1-(pyridin-2-yl)pyrazole-4-carbaldehyde
• Synonyms: 3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbaldehyde

Database IDs

• PubChem SID: 162219246
• PubChem CID: 22054403

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.479038
• LogD (pH = 7.4): 1.4792801
• Log P: 1.4792832
• Molar Refractivity: 58.9015 cm^3
• Polarizability: 21.265879 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true