1-(4-chlorophenyl)-5-[[1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H12ClN5O4S — CID 91523476

About 1-(4-chlorophenyl)-5-[[1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-chlorophenyl)-5-[[1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91523476) has the molecular formula C20H12ClN5O4S and a molecular weight of 453.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[[1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-5-[[1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 91523476
• Molecular Formula: C20H12ClN5O4S
• Molecular Weight: 453.87 g/mol
• Exact Mass: 453.03
• IUPAC Name: 1-(4-chlorophenyl)-5-[[1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cnn(-c2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C20H12ClN5O4S/c21-13-4-6-14(7-5-13)25-19(28)17(18(27)23-20(25)31)8-12-10-22-24(11-12)15-2-1-3-16(9-15)26(29)30/h1-11H,(H,23,27,31)
• InChIKey: JUIGATMURFDTSP-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 110.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.87
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', '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'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[[1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 1-(4-chlorophenyl)-5-[[1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91523476) is 1-(4-chlorophenyl)-5-[[1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 1-(4-chlorophenyl)-5-[[1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 1-(4-chlorophenyl)-5-[[1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cnn(-c2cccc([N+](=O)[O-])c2)c1.

What is the InChIKey of 1-(4-chlorophenyl)-5-[[1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is JUIGATMURFDTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN5O4S/c21-13-4-6-14(7-5-13)25-19(28)17(18(27)23-20(25)31)8-12-10-22-24(11-12)15-2-1-3-16(9-15)26(29)30/h1-11H,(H,23,27,31).

What are the key properties of 1-(4-chlorophenyl)-5-[[1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

1-(4-chlorophenyl)-5-[[1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 453.87 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-5-[[1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91523476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).