1-(3-chloro-4-methylphenyl)-4-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione

C23H23ClN4O4 — CID 2868418

IUPAC1-(3-chloro-4-methylphenyl)-4-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)C(=Cc3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)C2=O)cc1Cl
InChIInChI=1S/C23H23ClN4O4/c1-14-7-9-26(10-8-14)20-6-4-16(12-21(20)28(31)32)11-18-22(29)25-27(23(18)30)17-5-3-15(2)19(24)13-17/h3-6,11-14H,7-10H2,1-2H3,(H,25,29)
InChIKeyIEJUZSVZVPQRNT-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.25
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-4-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione

1-(3-chloro-4-methylphenyl)-4-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione (PubChem CID 2868418) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-4-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-4-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione
PubChem CID2868418
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name1-(3-chloro-4-methylphenyl)-4-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)C(=Cc3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)C2=O)cc1Cl
InChIInChI=1S/C23H23ClN4O4/c1-14-7-9-26(10-8-14)20-6-4-16(12-21(20)28(31)32)11-18-22(29)25-27(23(18)30)17-5-3-15(2)19(24)13-17/h3-6,11-14H,7-10H2,1-2H3,(H,25,29)
InChIKeyIEJUZSVZVPQRNT-UHFFFAOYSA-N
XLogP4.25
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

(4Z)-1-(3-chloro-4-methylphenyl)-4-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione
CID 5342899
(4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione
CID 40547423
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 98438027
1-(3,4-dimethylphenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3892275
1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 1105587
1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 3843731
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5407407
(4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
CID 6091866
(4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6298149
(4Z)-1-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 5394046
(4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2261262
(4Z)-1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1368227

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-4-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-4-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione (CID 2868418) is 1-(3-chloro-4-methylphenyl)-4-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-4-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-4-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione is Cc1ccc(N2NC(=O)C(=Cc3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)C2=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-4-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione?
The InChIKey is IEJUZSVZVPQRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-14-7-9-26(10-8-14)20-6-4-16(12-21(20)28(31)32)11-18-22(29)25-27(23(18)30)17-5-3-15(2)19(24)13-17/h3-6,11-14H,7-10H2,1-2H3,(H,25,29).
What are the key properties of 1-(3-chloro-4-methylphenyl)-4-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione?
1-(3-chloro-4-methylphenyl)-4-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione has a molecular weight of 454.91 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-4-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 2868418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).