2-(3,4-dimethylphenyl)-5-methylidene-4-[(4-nitrophenyl)methylidene]pyrazolidin-3-one

C19H17N3O3 — CID 3325750

IUPAC2-(3,4-dimethylphenyl)-5-methylidene-4-[(4-nitrophenyl)methylidene]pyrazolidin-3-one
SMILESC=c1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O3/c1-12-4-7-17(10-13(12)2)21-19(23)18(14(3)20-21)11-15-5-8-16(9-6-15)22(24)25/h4-11,20H,3H2,1-2H3
InChIKeyMVAPETXNZYWLKI-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.93
Rot. Bonds3

About 2-(3,4-dimethylphenyl)-5-methylidene-4-[(4-nitrophenyl)methylidene]pyrazolidin-3-one

2-(3,4-dimethylphenyl)-5-methylidene-4-[(4-nitrophenyl)methylidene]pyrazolidin-3-one (PubChem CID 3325750) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-5-methylidene-4-[(4-nitrophenyl)methylidene]pyrazolidin-3-one.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-5-methylidene-4-[(4-nitrophenyl)methylidene]pyrazolidin-3-one
PubChem CID3325750
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name2-(3,4-dimethylphenyl)-5-methylidene-4-[(4-nitrophenyl)methylidene]pyrazolidin-3-one
SMILESC=c1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O3/c1-12-4-7-17(10-13(12)2)21-19(23)18(14(3)20-21)11-15-5-8-16(9-6-15)22(24)25/h4-11,20H,3H2,1-2H3
InChIKeyMVAPETXNZYWLKI-UHFFFAOYSA-N
XLogP1.93
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethylphenyl)-5-methylidene-4-[(propan-2-ylamino)methylidene]pyrazolidin-3-one
CID 3325747
4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2173818
(4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-nitrophenyl)methylidene]pyrazol-3-one
CID 5285899
4-[(2,6-dimethylanilino)methylidene]-2-(3,4-dimethylphenyl)-5-methylidenepyrazolidin-3-one
CID 3577253
(4E)-2-(3-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2058463
5-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-2-phenylpyrazolidin-3-one
CID 53452933
4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate
CID 2295756
2-methoxy-5-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate
CID 2180854
4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonate
CID 2189946
(4Z)-5-methylidene-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-phenylpyrazolidin-3-one
CID 2264088
4-[[1-(3,4-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methylamino]-N,N-dimethylbenzamide
CID 4749633
4-[(4E)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
CID 2264911

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-5-methylidene-4-[(4-nitrophenyl)methylidene]pyrazolidin-3-one?
The IUPAC name of 2-(3,4-dimethylphenyl)-5-methylidene-4-[(4-nitrophenyl)methylidene]pyrazolidin-3-one (CID 3325750) is 2-(3,4-dimethylphenyl)-5-methylidene-4-[(4-nitrophenyl)methylidene]pyrazolidin-3-one.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-5-methylidene-4-[(4-nitrophenyl)methylidene]pyrazolidin-3-one?
The canonical SMILES for 2-(3,4-dimethylphenyl)-5-methylidene-4-[(4-nitrophenyl)methylidene]pyrazolidin-3-one is C=c1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(3,4-dimethylphenyl)-5-methylidene-4-[(4-nitrophenyl)methylidene]pyrazolidin-3-one?
The InChIKey is MVAPETXNZYWLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-12-4-7-17(10-13(12)2)21-19(23)18(14(3)20-21)11-15-5-8-16(9-6-15)22(24)25/h4-11,20H,3H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)-5-methylidene-4-[(4-nitrophenyl)methylidene]pyrazolidin-3-one?
2-(3,4-dimethylphenyl)-5-methylidene-4-[(4-nitrophenyl)methylidene]pyrazolidin-3-one has a molecular weight of 335.36 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-5-methylidene-4-[(4-nitrophenyl)methylidene]pyrazolidin-3-one is sourced from PubChem (CID 3325750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).