3-(4-methoxyphenyl)-1-(pyridin-2-yl)-1H-pyrazol-5-ol

• ChemBase ID: 58014
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: n1(nc(cc1O)c1ccc(cc1)OC)c1ncccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(c(c1)O)c1ccccn1
• InChI: InChI=1S/C15H13N3O2/c1-20-12-7-5-11(6-8-12)13-10-15(19)18(17-13)14-4-2-3-9-16-14/h2-10,19H,1H3
• InChIKey: AQTAEOLQPCGGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13248765
• PubChem SID: 162062777
• PubChem CID: 17609479

CALCULATED PROPERTIES

• Acid pKa: 6.3315206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0382383
• LogD (pH = 7.4): 2.068878
• Log P: 3.0969796
• Molar Refractivity: 75.0379 cm^3
• Polarizability: 29.911491 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false