7-hydroxy-3-(1-phenyl-1H-pyrazol-4-yl)-4H-chromen-4-one

• ChemBase ID: 230180
• Molecular Formular: C18H12N2O3
• Molecular Mass: 304.29948
• Monoisotopic Mass: 304.08479225
• SMILES: c1(c2cn(nc2)c2ccccc2)c(=O)c2c(oc1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)occ(c2=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H12N2O3/c21-14-6-7-15-17(8-14)23-11-16(18(15)22)12-9-19-20(10-12)13-4-2-1-3-5-13/h1-11,21H
• InChIKey: SNBGJFLBMNUDEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(1-phenyl-1H-pyrazol-4-yl)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-(1-phenylpyrazol-4-yl)chromen-4-one
• Synonyms: 7-Hydroxy-3-(1-phenyl-1H-pyrazol-4-yl)-chromen-4-one

Database IDs

• CAS Number: 61034-11-5
• MDL Number: MFCD01235440
• PubChem SID: 164286090
• PubChem CID: 5407918

CALCULATED PROPERTIES

• Acid pKa: 6.471778
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0760908
• LogD (pH = 7.4): 2.168053
• Log P: 3.1198215
• Molar Refractivity: 86.0828 cm^3
• Polarizability: 32.95016 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.765

Product Information

• Purity: 95%