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

C22H23N5O4 — CID 40547423

IUPAC(4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)/C(=C/c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C22H23N5O4/c1-15-3-6-17(7-4-15)26-22(29)18(21(28)23-26)13-16-5-8-19(20(14-16)27(30)31)25-11-9-24(2)10-12-25/h3-8,13-14H,9-12H2,1-2H3,(H,23,28)/b18-13-
InChIKeyINIPTURXUWUYPJ-AQTBWJFISA-N
MW421.46 g/mol
LogP2.12
Rot. Bonds4

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

(4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione (PubChem CID 40547423) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is (4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione
PubChem CID40547423
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name(4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)/C(=C/c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C22H23N5O4/c1-15-3-6-17(7-4-15)26-22(29)18(21(28)23-26)13-16-5-8-19(20(14-16)27(30)31)25-11-9-24(2)10-12-25/h3-8,13-14H,9-12H2,1-2H3,(H,23,28)/b18-13-
InChIKeyINIPTURXUWUYPJ-AQTBWJFISA-N
XLogP2.12
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
1-(3-chloro-4-methylphenyl)-4-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione
CID 2868418
1-(3,4-dimethylphenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3892275
(4Z)-1-(4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 2253709
(4Z)-1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1368227
1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2850457
(4E)-4-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2253621
4-[(2-hydroxy-3-nitrophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 171132051
4-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3651387
4-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4005172
1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 3843731
(4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6298149

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione (CID 40547423) is (4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione is Cc1ccc(N2NC(=O)/C(=C/c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)C2=O)cc1.
What is the InChIKey of (4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione?
The InChIKey is INIPTURXUWUYPJ-AQTBWJFISA-N. The full InChI is InChI=1S/C22H23N5O4/c1-15-3-6-17(7-4-15)26-22(29)18(21(28)23-26)13-16-5-8-19(20(14-16)27(30)31)25-11-9-24(2)10-12-25/h3-8,13-14H,9-12H2,1-2H3,(H,23,28)/b18-13-.
What are the key properties of (4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione?
(4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione has a molecular weight of 421.46 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 40547423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).