4-cinnamylidene-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one

C22H20N4O4 — CID 2872207

IUPAC4-cinnamylidene-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one
SMILESO=C1C(=CC=Cc2ccccc2)C(N2CCOCC2)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20N4O4/c27-22-20(8-4-7-17-5-2-1-3-6-17)21(24-13-15-30-16-14-24)23-25(22)18-9-11-19(12-10-18)26(28)29/h1-12H,13-16H2
InChIKeyZZQXHYHAFYFOHK-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.23
Rot. Bonds4

About 4-cinnamylidene-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one

4-cinnamylidene-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one (PubChem CID 2872207) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-cinnamylidene-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one.

Molecular Properties

Compound Name4-cinnamylidene-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one
PubChem CID2872207
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name4-cinnamylidene-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one
SMILESO=C1C(=CC=Cc2ccccc2)C(N2CCOCC2)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20N4O4/c27-22-20(8-4-7-17-5-2-1-3-6-17)21(24-13-15-30-16-14-24)23-25(22)18-9-11-19(12-10-18)26(28)29/h1-12H,13-16H2
InChIKeyZZQXHYHAFYFOHK-UHFFFAOYSA-N
XLogP3.23
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
CID 3106077
(4E)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
CID 5290483
4-[(3,4-dimethoxyphenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one
CID 2848934
(4E)-5-methyl-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one
CID 6339121
5-methyl-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-phenylpyrazol-3-one
CID 2841349
1-(4-morpholin-4-ylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 4559641
sodium (E)-[1-(4-ethylphenyl)-3-morpholin-4-yl-5-oxopyrazol-4-ylidene]methanolate
CID 20576634
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
CID 6258529
N-[(4-morpholin-4-ylphenyl)methylideneamino]-4-nitroaniline
CID 4061939
4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 3796271
4-[[6-dimorpholin-4-ylphosphoryl-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-morpholin-4-ylphosphoryl]morpholine
CID 5064491

Frequently Asked Questions

What is the IUPAC name of 4-cinnamylidene-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one?
The IUPAC name of 4-cinnamylidene-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one (CID 2872207) is 4-cinnamylidene-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one.
What is the SMILES notation for 4-cinnamylidene-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one?
The canonical SMILES for 4-cinnamylidene-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one is O=C1C(=CC=Cc2ccccc2)C(N2CCOCC2)=NN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-cinnamylidene-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one?
The InChIKey is ZZQXHYHAFYFOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c27-22-20(8-4-7-17-5-2-1-3-6-17)21(24-13-15-30-16-14-24)23-25(22)18-9-11-19(12-10-18)26(28)29/h1-12H,13-16H2.
What are the key properties of 4-cinnamylidene-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one?
4-cinnamylidene-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one has a molecular weight of 404.43 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cinnamylidene-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one is sourced from PubChem (CID 2872207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).