4-[(3,4-dimethoxyphenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one

C22H22N4O6 — CID 2848934

IUPAC4-[(3,4-dimethoxyphenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one
SMILESCOc1ccc(C=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2N2CCOCC2)cc1OC
InChIInChI=1S/C22H22N4O6/c1-30-19-8-3-15(14-20(19)31-2)13-18-21(24-9-11-32-12-10-24)23-25(22(18)27)16-4-6-17(7-5-16)26(28)29/h3-8,13-14H,9-12H2,1-2H3
InChIKeyCXWYWFNVHDXVSL-UHFFFAOYSA-N
MW438.44 g/mol
LogP2.69
Rot. Bonds5

About 4-[(3,4-dimethoxyphenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one

4-[(3,4-dimethoxyphenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one (PubChem CID 2848934) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one
PubChem CID2848934
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Name4-[(3,4-dimethoxyphenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one
SMILESCOc1ccc(C=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2N2CCOCC2)cc1OC
InChIInChI=1S/C22H22N4O6/c1-30-19-8-3-15(14-20(19)31-2)13-18-21(24-9-11-32-12-10-24)23-25(22(18)27)16-4-6-17(7-5-16)26(28)29/h3-8,13-14H,9-12H2,1-2H3
InChIKeyCXWYWFNVHDXVSL-UHFFFAOYSA-N
XLogP2.69
TPSA106.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 2829385
4-cinnamylidene-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one
CID 2872207
5-methyl-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-phenylpyrazol-3-one
CID 2841349
(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 135400272
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1068746
4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1007610
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one
CID 66559752
(5E)-5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126212114
(4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-nitrophenyl)methylidene]pyrazol-3-one
CID 5285899
(4E)-4-[(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 5344111

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one (CID 2848934) is 4-[(3,4-dimethoxyphenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one is COc1ccc(C=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2N2CCOCC2)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one?
The InChIKey is CXWYWFNVHDXVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6/c1-30-19-8-3-15(14-20(19)31-2)13-18-21(24-9-11-32-12-10-24)23-25(22(18)27)16-4-6-17(7-5-16)26(28)29/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 4-[(3,4-dimethoxyphenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one?
4-[(3,4-dimethoxyphenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one has a molecular weight of 438.44 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one is sourced from PubChem (CID 2848934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).