(4Z)-1-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]pyrazolidine-3,5-dione

C18H15N3O4 — CID 5394046

IUPAC(4Z)-1-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)C2=O)cc1C
InChIInChI=1S/C18H15N3O4/c1-11-6-7-14(8-12(11)2)20-18(23)16(17(22)19-20)10-13-4-3-5-15(9-13)21(24)25/h3-10H,1-2H3,(H,19,22)/b16-10-
InChIKeyAVPVMDAXUOLASA-YBEGLDIGSA-N
MW337.34 g/mol
LogP2.67
Rot. Bonds3

About (4Z)-1-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]pyrazolidine-3,5-dione

(4Z)-1-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 5394046) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is (4Z)-1-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-1-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID5394046
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name(4Z)-1-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)C2=O)cc1C
InChIInChI=1S/C18H15N3O4/c1-11-6-7-14(8-12(11)2)20-18(23)16(17(22)19-20)10-13-4-3-5-15(9-13)21(24)25/h3-10H,1-2H3,(H,19,22)/b16-10-
InChIKeyAVPVMDAXUOLASA-YBEGLDIGSA-N
XLogP2.67
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2261262
1-(3,4-dimethylphenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 871587
(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2247653
(4Z)-1-(3,4-dimethylphenyl)-4-[(2-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5340420
2-[(E)-[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-4-nitrophenolate
CID 6966519
1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2880215
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 98438027
4-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3353463
(4Z)-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2264914
4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
CID 1259739
(4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
CID 5292760
(4Z)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 839801

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-1-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]pyrazolidine-3,5-dione (CID 5394046) is (4Z)-1-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-1-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-1-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]pyrazolidine-3,5-dione is Cc1ccc(N2NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)C2=O)cc1C.
What is the InChIKey of (4Z)-1-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is AVPVMDAXUOLASA-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-11-6-7-14(8-12(11)2)20-18(23)16(17(22)19-20)10-13-4-3-5-15(9-13)21(24)25/h3-10H,1-2H3,(H,19,22)/b16-10-.
What are the key properties of (4Z)-1-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
(4Z)-1-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 337.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 5394046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).