1-methyl-3-(pyridin-4-yl)-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 263424
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: N1=C(CC(=O)N1C)c1ccncc1
• Canonical SMILES: CN1N=C(CC1=O)c1ccncc1
• InChI: InChI=1S/C9H9N3O/c1-12-9(13)6-8(11-12)7-2-4-10-5-3-7/h2-5H,6H2,1H3
• InChIKey: PRQFZTRTGUWWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(pyridin-4-yl)-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 2-methyl-5-(pyridin-4-yl)-4H-pyrazol-3-one
• Synonyms: 1-methyl-3-(pyridin-4-yl)-4,5-dihydro-1H-pyrazol-5-one

Database IDs

• MDL Number: MFCD14705579
• PubChem SID: 164319334
• PubChem CID: 47002157

CALCULATED PROPERTIES

• Acid pKa: 12.683574
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.061870683
• LogD (pH = 7.4): 0.075503714
• Log P: 0.07568328
• Molar Refractivity: 47.824 cm^3
• Polarizability: 18.001444 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -0.167

Product Information

• Purity: 95%