4-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

C23H22N6O4S — CID 55507153

About 4-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

4-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 55507153) has the molecular formula C23H22N6O4S and a molecular weight of 478.53 g/mol. Its IUPAC name is 4-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 55507153
• Molecular Formula: C23H22N6O4S
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.14
• IUPAC Name: 4-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1cc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)n(-c2ccc([N+](=O)[O-])cc2)n1
• InChI: InChI=1S/C23H22N6O4S/c1-13-12-18(28(26-13)15-7-9-16(10-8-15)29(32)33)24-21(30)20-14(2)19-22(34-20)25-17-6-4-3-5-11-27(17)23(19)31/h7-10,12H,3-6,11H2,1-2H3,(H,24,30)
• InChIKey: VTYWIQNHYXKQBH-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 124.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 4-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of 4-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 55507153) is 4-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for 4-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for 4-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is Cc1cc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)n(-c2ccc([N+](=O)[O-])cc2)n1.

What is the InChIKey of 4-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is VTYWIQNHYXKQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4S/c1-13-12-18(28(26-13)15-7-9-16(10-8-15)29(32)33)24-21(30)20-14(2)19-22(34-20)25-17-6-4-3-5-11-27(17)23(19)31/h7-10,12H,3-6,11H2,1-2H3,(H,24,30).

What are the key properties of 4-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

4-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 478.53 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 55507153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).