5-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-2-phenyl-1H-pyrazol-3-one

C23H18N2O3 — CID 68977445

IUPAC5-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-2-phenyl-1H-pyrazol-3-one
SMILESO=c1cc(-c2ccc(C=Cc3ccc(O)c(O)c3)cc2)[nH]n1-c1ccccc1
InChIInChI=1S/C23H18N2O3/c26-21-13-10-17(14-22(21)27)7-6-16-8-11-18(12-9-16)20-15-23(28)25(24-20)19-4-2-1-3-5-19/h1-15,24,26-27H
InChIKeyZIRWUGZFDLVJSF-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.41
Rot. Bonds4

About 5-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-2-phenyl-1H-pyrazol-3-one

5-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 68977445) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 5-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID68977445
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Name5-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-2-phenyl-1H-pyrazol-3-one
SMILESO=c1cc(-c2ccc(C=Cc3ccc(O)c(O)c3)cc2)[nH]n1-c1ccccc1
InChIInChI=1S/C23H18N2O3/c26-21-13-10-17(14-22(21)27)7-6-16-8-11-18(12-9-16)20-15-23(28)25(24-20)19-4-2-1-3-5-19/h1-15,24,26-27H
InChIKeyZIRWUGZFDLVJSF-UHFFFAOYSA-N
XLogP4.41
TPSA78.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-2-phenyl-1H-pyrazol-3-one (CID 68977445) is 5-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-2-phenyl-1H-pyrazol-3-one is O=c1cc(-c2ccc(C=Cc3ccc(O)c(O)c3)cc2)[nH]n1-c1ccccc1.
What is the InChIKey of 5-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is ZIRWUGZFDLVJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3/c26-21-13-10-17(14-22(21)27)7-6-16-8-11-18(12-9-16)20-15-23(28)25(24-20)19-4-2-1-3-5-19/h1-15,24,26-27H.
What are the key properties of 5-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-2-phenyl-1H-pyrazol-3-one?
5-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 370.41 g/mol, XLogP of 4.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 68977445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).