(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C17H15N7O4S — CID 19548998

About (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548998) has the molecular formula C17H15N7O4S and a molecular weight of 413.42 g/mol. Its IUPAC name is (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19548998
• Molecular Formula: C17H15N7O4S
• Molecular Weight: 413.42 g/mol
• Exact Mass: 413.09
• IUPAC Name: (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
• SMILES: Cc1nn(C)cc1N1C(=O)/C(=C\c2ccc(Cn3ccc([N+](=O)[O-])n3)o2)NC1=S
• InChI: InChI=1S/C17H15N7O4S/c1-10-14(9-21(2)19-10)23-16(25)13(18-17(23)29)7-11-3-4-12(28-11)8-22-6-5-15(20-22)24(26)27/h3-7,9H,8H2,1-2H3,(H,18,29)/b13-7+
• InChIKey: JYXXRQFSUBWUEQ-NTUHNPAUSA-N
• XLogP: 1.74
• TPSA: 124.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.42
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19548998) is (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1nn(C)cc1N1C(=O)/C(=C\c2ccc(Cn3ccc([N+](=O)[O-])n3)o2)NC1=S.

What is the InChIKey of (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The InChIKey is JYXXRQFSUBWUEQ-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H15N7O4S/c1-10-14(9-21(2)19-10)23-16(25)13(18-17(23)29)7-11-3-4-12(28-11)8-22-6-5-15(20-22)24(26)27/h3-7,9H,8H2,1-2H3,(H,18,29)/b13-7+.

What are the key properties of (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?

(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 413.42 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).