methyl 12-methyl-4-[2-(4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

C16H15N7O4S — CID 19334913

About methyl 12-methyl-4-[2-(4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

methyl 12-methyl-4-[2-(4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (PubChem CID 19334913) has the molecular formula C16H15N7O4S and a molecular weight of 401.41 g/mol. Its IUPAC name is methyl 12-methyl-4-[2-(4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

Molecular Properties

• Compound Name: methyl 12-methyl-4-[2-(4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
• PubChem CID: 19334913
• Molecular Formula: C16H15N7O4S
• Molecular Weight: 401.41 g/mol
• Exact Mass: 401.09
• IUPAC Name: methyl 12-methyl-4-[2-(4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
• SMILES: COC(=O)c1sc2ncn3nc(C(C)(C)n4cc([N+](=O)[O-])cn4)nc3c2c1C
• InChI: InChI=1S/C16H15N7O4S/c1-8-10-12-19-15(16(2,3)22-6-9(5-18-22)23(25)26)20-21(12)7-17-13(10)28-11(8)14(24)27-4/h5-7H,1-4H3
• InChIKey: WMTVIBXRISEIEB-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 130.34 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.41
LogP ≤ 5	2.32
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 methyl 12-methyl-4-[2-(4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?

The IUPAC name of methyl 12-methyl-4-[2-(4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 19334913) is methyl 12-methyl-4-[2-(4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

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

The canonical SMILES for methyl 12-methyl-4-[2-(4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is COC(=O)c1sc2ncn3nc(C(C)(C)n4cc([N+](=O)[O-])cn4)nc3c2c1C.

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

The InChIKey is WMTVIBXRISEIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O4S/c1-8-10-12-19-15(16(2,3)22-6-9(5-18-22)23(25)26)20-21(12)7-17-13(10)28-11(8)14(24)27-4/h5-7H,1-4H3.

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

methyl 12-methyl-4-[2-(4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate has a molecular weight of 401.41 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 12-methyl-4-[2-(4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is sourced from PubChem (CID 19334913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).