4-(1,3-dimethyl-4-nitropyrazol-5-yl)-N,N,12-trimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide

C16H16N8O3S — CID 19334952

About 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-N,N,12-trimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide

4-(1,3-dimethyl-4-nitropyrazol-5-yl)-N,N,12-trimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide (PubChem CID 19334952) has the molecular formula C16H16N8O3S and a molecular weight of 400.42 g/mol. Its IUPAC name is 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-N,N,12-trimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide.

Molecular Properties

• Compound Name: 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-N,N,12-trimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
• PubChem CID: 19334952
• Molecular Formula: C16H16N8O3S
• Molecular Weight: 400.42 g/mol
• Exact Mass: 400.11
• IUPAC Name: 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-N,N,12-trimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
• SMILES: Cc1nn(C)c(-c2nc3c4c(C)c(C(=O)N(C)C)sc4ncn3n2)c1[N+](=O)[O-]
• InChI: InChI=1S/C16H16N8O3S/c1-7-9-14-18-13(11-10(24(26)27)8(2)19-22(11)5)20-23(14)6-17-15(9)28-12(7)16(25)21(3)4/h6H,1-5H3
• InChIKey: ZJJZKWHPJHRGBN-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 124.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.42
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(1,3-dimethyl-4-nitropyrazol-5-yl)-N,N,12-trimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?

The IUPAC name of 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-N,N,12-trimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide (CID 19334952) is 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-N,N,12-trimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide.

What is the SMILES notation for 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-N,N,12-trimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?

The canonical SMILES for 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-N,N,12-trimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide is Cc1nn(C)c(-c2nc3c4c(C)c(C(=O)N(C)C)sc4ncn3n2)c1[N+](=O)[O-].

What is the InChIKey of 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-N,N,12-trimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?

The InChIKey is ZJJZKWHPJHRGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N8O3S/c1-7-9-14-18-13(11-10(24(26)27)8(2)19-22(11)5)20-23(14)6-17-15(9)28-12(7)16(25)21(3)4/h6H,1-5H3.

What are the key properties of 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-N,N,12-trimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?

4-(1,3-dimethyl-4-nitropyrazol-5-yl)-N,N,12-trimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide has a molecular weight of 400.42 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-N,N,12-trimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide is sourced from PubChem (CID 19334952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).