4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one

C30H24N4O2 — CID 74009411

IUPAC4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C=CC=CC=C1C(=O)N(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C30H24N4O2/c1-22-26(29(35)33(31-22)24-16-8-3-9-17-24)20-12-5-13-21-27-28(23-14-6-2-7-15-23)32-34(30(27)36)25-18-10-4-11-19-25/h2-21,31H,1H3
InChIKeyAROGLIZBLPYOBH-UHFFFAOYSA-N
MW472.55 g/mol
LogP5.42
Rot. Bonds6

About 4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one

4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 74009411) has the molecular formula C30H24N4O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one
PubChem CID74009411
Molecular FormulaC30H24N4O2
Molecular Weight472.55 g/mol
Exact Mass472.19
IUPAC Name4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C=CC=CC=C1C(=O)N(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C30H24N4O2/c1-22-26(29(35)33(31-22)24-16-8-3-9-17-24)20-12-5-13-21-27-28(23-14-6-2-7-15-23)32-34(30(27)36)25-18-10-4-11-19-25/h2-21,31H,1H3
InChIKeyAROGLIZBLPYOBH-UHFFFAOYSA-N
XLogP5.42
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one?
The IUPAC name of 4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one (CID 74009411) is 4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one.
What is the SMILES notation for 4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one?
The canonical SMILES for 4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1C=CC=CC=C1C(=O)N(c2ccccc2)N=C1c1ccccc1.
What is the InChIKey of 4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one?
The InChIKey is AROGLIZBLPYOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O2/c1-22-26(29(35)33(31-22)24-16-8-3-9-17-24)20-12-5-13-21-27-28(23-14-6-2-7-15-23)32-34(30(27)36)25-18-10-4-11-19-25/h2-21,31H,1H3.
What are the key properties of 4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one?
4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 472.55 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 74009411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).