1-methyl-3-(pyridin-4-yl)-1H-pyrazol-5-ol

• ChemBase ID: 261397
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1n(c(cc1c1ccncc1)O)C
• Canonical SMILES: Cn1nc(cc1O)c1ccncc1
• InChI: InChI=1S/C9H9N3O/c1-12-9(13)6-8(11-12)7-2-4-10-5-3-7/h2-6,13H,1H3
• InChIKey: ADHRPFTVRURUGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912875
• PubChem SID: 164317307
• PubChem CID: 45791787

CALCULATED PROPERTIES

• Acid pKa: 6.873173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9759344
• LogD (pH = 7.4): 0.3957083
• Log P: 1.0022348
• Molar Refractivity: 58.8029 cm^3
• Polarizability: 19.555286 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.758

Product Information

• Purity: 95%