4-[(1E,3E,5E)-5-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)penta-1,3-dienyl]-5-oxo-2-phenyl-1H-pyrazol-3-olate

C23H17N4O4- — CID 59061755

IUPAC4-[(1E,3E,5E)-5-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)penta-1,3-dienyl]-5-oxo-2-phenyl-1H-pyrazol-3-olate
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C/C=C/C=C/c1c([O-])n(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C23H18N4O4/c28-20-18(22(30)26(24-20)16-10-4-1-5-11-16)14-8-3-9-15-19-21(29)25-27(23(19)31)17-12-6-2-7-13-17/h1-15,30H,(H,24,28)(H,25,29)/p-1/b9-3+,14-8+,19-15+
InChIKeyODCFGFBQZDEAMF-GLBDIXCZSA-M
MW413.41 g/mol
LogP1.81
Rot. Bonds5

About 4-[(1E,3E,5E)-5-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)penta-1,3-dienyl]-5-oxo-2-phenyl-1H-pyrazol-3-olate

4-[(1E,3E,5E)-5-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)penta-1,3-dienyl]-5-oxo-2-phenyl-1H-pyrazol-3-olate (PubChem CID 59061755) has the molecular formula C23H17N4O4- and a molecular weight of 413.41 g/mol. Its IUPAC name is 4-[(1E,3E,5E)-5-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)penta-1,3-dienyl]-5-oxo-2-phenyl-1H-pyrazol-3-olate.

Molecular Properties

Compound Name4-[(1E,3E,5E)-5-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)penta-1,3-dienyl]-5-oxo-2-phenyl-1H-pyrazol-3-olate
PubChem CID59061755
Molecular FormulaC23H17N4O4-
Molecular Weight413.41 g/mol
Exact Mass413.13
IUPAC Name4-[(1E,3E,5E)-5-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)penta-1,3-dienyl]-5-oxo-2-phenyl-1H-pyrazol-3-olate
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C/C=C/C=C/c1c([O-])n(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C23H18N4O4/c28-20-18(22(30)26(24-20)16-10-4-1-5-11-16)14-8-3-9-15-19-21(29)25-27(23(19)31)17-12-6-2-7-13-17/h1-15,30H,(H,24,28)(H,25,29)/p-1/b9-3+,14-8+,19-15+
InChIKeyODCFGFBQZDEAMF-GLBDIXCZSA-M
XLogP1.81
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E,5E)-5-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)penta-1,3-dienyl]-5-oxo-2-phenyl-1H-pyrazol-3-olate?
The IUPAC name of 4-[(1E,3E,5E)-5-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)penta-1,3-dienyl]-5-oxo-2-phenyl-1H-pyrazol-3-olate (CID 59061755) is 4-[(1E,3E,5E)-5-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)penta-1,3-dienyl]-5-oxo-2-phenyl-1H-pyrazol-3-olate.
What is the SMILES notation for 4-[(1E,3E,5E)-5-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)penta-1,3-dienyl]-5-oxo-2-phenyl-1H-pyrazol-3-olate?
The canonical SMILES for 4-[(1E,3E,5E)-5-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)penta-1,3-dienyl]-5-oxo-2-phenyl-1H-pyrazol-3-olate is O=C1NN(c2ccccc2)C(=O)/C1=C/C=C/C=C/c1c([O-])n(-c2ccccc2)[nH]c1=O.
What is the InChIKey of 4-[(1E,3E,5E)-5-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)penta-1,3-dienyl]-5-oxo-2-phenyl-1H-pyrazol-3-olate?
The InChIKey is ODCFGFBQZDEAMF-GLBDIXCZSA-M. The full InChI is InChI=1S/C23H18N4O4/c28-20-18(22(30)26(24-20)16-10-4-1-5-11-16)14-8-3-9-15-19-21(29)25-27(23(19)31)17-12-6-2-7-13-17/h1-15,30H,(H,24,28)(H,25,29)/p-1/b9-3+,14-8+,19-15+.
What are the key properties of 4-[(1E,3E,5E)-5-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)penta-1,3-dienyl]-5-oxo-2-phenyl-1H-pyrazol-3-olate?
4-[(1E,3E,5E)-5-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)penta-1,3-dienyl]-5-oxo-2-phenyl-1H-pyrazol-3-olate has a molecular weight of 413.41 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E,5E)-5-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)penta-1,3-dienyl]-5-oxo-2-phenyl-1H-pyrazol-3-olate is sourced from PubChem (CID 59061755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).