(5Z)-5-[[1-(4-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C13H9N5O3S — CID 142748603

IUPAC(5Z)-5-[[1-(4-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C\c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H9N5O3S/c19-12-11(15-13(22)16-12)5-8-6-14-17(7-8)9-1-3-10(4-2-9)18(20)21/h1-7H,(H2,15,16,19,22)/b11-5-
InChIKeyXYYJBJUOMMLTEA-WZUFQYTHSA-N
MW315.31 g/mol
LogP1.13
Rot. Bonds3

About (5Z)-5-[[1-(4-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[1-(4-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 142748603) has the molecular formula C13H9N5O3S and a molecular weight of 315.31 g/mol. Its IUPAC name is (5Z)-5-[[1-(4-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-(4-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID142748603
Molecular FormulaC13H9N5O3S
Molecular Weight315.31 g/mol
Exact Mass315.04
IUPAC Name(5Z)-5-[[1-(4-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C\c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H9N5O3S/c19-12-11(15-13(22)16-12)5-8-6-14-17(7-8)9-1-3-10(4-2-9)18(20)21/h1-7H,(H2,15,16,19,22)/b11-5-
InChIKeyXYYJBJUOMMLTEA-WZUFQYTHSA-N
XLogP1.13
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5Z)-5-[[1-(4-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-sulfanylidene-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]imidazolidin-4-one;hydrate
CID 53396662
(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
CID 66488757
5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 676834
5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 134612550
4-chloro-1-(4-nitrophenyl)pyrazole
CID 23036556
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6871953
(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5334028
1-(4-chlorophenyl)-5-[[1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91523476
(5E)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 7744764
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4106049
[2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-nitrobenzoate
CID 124544780
1-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrazole
CID 176615836

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(4-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[1-(4-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 142748603) is (5Z)-5-[[1-(4-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[1-(4-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[1-(4-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)N/C1=C\c1cnn(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (5Z)-5-[[1-(4-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XYYJBJUOMMLTEA-WZUFQYTHSA-N. The full InChI is InChI=1S/C13H9N5O3S/c19-12-11(15-13(22)16-12)5-8-6-14-17(7-8)9-1-3-10(4-2-9)18(20)21/h1-7H,(H2,15,16,19,22)/b11-5-.
What are the key properties of (5Z)-5-[[1-(4-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[1-(4-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 315.31 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(4-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 142748603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).