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

C18H16N2O3 — CID 68740039

IUPAC2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(C=Cc3ccc(O)c(O)c3)cc2)C(=O)C1
InChIInChI=1S/C18H16N2O3/c1-12-10-18(23)20(19-12)15-7-4-13(5-8-15)2-3-14-6-9-16(21)17(22)11-14/h2-9,11,21-22H,10H2,1H3
InChIKeyKKXRDRQGUXPLNT-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.38
Rot. Bonds3

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

2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 68740039) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-5-methyl-4H-pyrazol-3-one
PubChem CID68740039
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(C=Cc3ccc(O)c(O)c3)cc2)C(=O)C1
InChIInChI=1S/C18H16N2O3/c1-12-10-18(23)20(19-12)15-7-4-13(5-8-15)2-3-14-6-9-16(21)17(22)11-14/h2-9,11,21-22H,10H2,1H3
InChIKeyKKXRDRQGUXPLNT-UHFFFAOYSA-N
XLogP3.38
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.38
H-Bond Donors ≤ 52
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'}

Analyze 2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-5-methyl-4H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-5-methyl-4H-pyrazol-3-one (CID 68740039) is 2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-5-methyl-4H-pyrazol-3-one is CC1=NN(c2ccc(C=Cc3ccc(O)c(O)c3)cc2)C(=O)C1.
What is the InChIKey of 2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is KKXRDRQGUXPLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12-10-18(23)20(19-12)15-7-4-13(5-8-15)2-3-14-6-9-16(21)17(22)11-14/h2-9,11,21-22H,10H2,1H3.
What are the key properties of 2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-5-methyl-4H-pyrazol-3-one?
2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 308.34 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 68740039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).