4-[1-(3-methoxy-4-nitropyrazol-1-yl)ethyl]-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

C17H18N8O4S — CID 19334954

About 4-[1-(3-methoxy-4-nitropyrazol-1-yl)ethyl]-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-methoxy-4-nitropyrazol-1-yl)ethyl]-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 19334954) has the molecular formula C17H18N8O4S and a molecular weight of 430.45 g/mol. Its IUPAC name is 4-[1-(3-methoxy-4-nitropyrazol-1-yl)ethyl]-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-methoxy-4-nitropyrazol-1-yl)ethyl]-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: 19334954
• Molecular Formula: C17H18N8O4S
• Molecular Weight: 430.45 g/mol
• Exact Mass: 430.12
• IUPAC Name: 4-[1-(3-methoxy-4-nitropyrazol-1-yl)ethyl]-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: COc1nn(C(C)c2nc3c4c(C)c(C(=O)N(C)C)sc4ncn3n2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C17H18N8O4S/c1-8-11-14-19-13(9(2)23-6-10(25(27)28)15(21-23)29-5)20-24(14)7-18-16(11)30-12(8)17(26)22(3)4/h6-7,9H,1-5H3
• InChIKey: LBKTYBAGJHVXIY-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 133.58 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.45
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-methoxy-4-nitropyrazol-1-yl)ethyl]-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-methoxy-4-nitropyrazol-1-yl)ethyl]-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 19334954) is 4-[1-(3-methoxy-4-nitropyrazol-1-yl)ethyl]-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-methoxy-4-nitropyrazol-1-yl)ethyl]-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-methoxy-4-nitropyrazol-1-yl)ethyl]-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 COc1nn(C(C)c2nc3c4c(C)c(C(=O)N(C)C)sc4ncn3n2)cc1[N+](=O)[O-].

What is the InChIKey of 4-[1-(3-methoxy-4-nitropyrazol-1-yl)ethyl]-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 LBKTYBAGJHVXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O4S/c1-8-11-14-19-13(9(2)23-6-10(25(27)28)15(21-23)29-5)20-24(14)7-18-16(11)30-12(8)17(26)22(3)4/h6-7,9H,1-5H3.

What are the key properties of 4-[1-(3-methoxy-4-nitropyrazol-1-yl)ethyl]-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-methoxy-4-nitropyrazol-1-yl)ethyl]-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 430.45 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(3-methoxy-4-nitropyrazol-1-yl)ethyl]-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 19334954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).