4-[2-(3,5-dimethylpyrazol-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

C18H21N7OS — CID 19334975

About 4-[2-(3,5-dimethylpyrazol-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-[2-(3,5-dimethylpyrazol-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 19334975) has the molecular formula C18H21N7OS and a molecular weight of 383.48 g/mol. Its IUPAC name is 4-[2-(3,5-dimethylpyrazol-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-[2-(3,5-dimethylpyrazol-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: 19334975
• Molecular Formula: C18H21N7OS
• Molecular Weight: 383.48 g/mol
• Exact Mass: 383.15
• IUPAC Name: 4-[2-(3,5-dimethylpyrazol-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: Cc1cc(C)n(CCc2nc3c4c(C)c(C(=O)N(C)C)sc4ncn3n2)n1
• InChI: InChI=1S/C18H21N7OS/c1-10-8-11(2)24(21-10)7-6-13-20-16-14-12(3)15(18(26)23(4)5)27-17(14)19-9-25(16)22-13/h8-9H,6-7H2,1-5H3
• InChIKey: MNSXBZSNYYLBRD-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 81.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.48
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethylpyrazol-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-[2-(3,5-dimethylpyrazol-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 19334975) is 4-[2-(3,5-dimethylpyrazol-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-[2-(3,5-dimethylpyrazol-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-[2-(3,5-dimethylpyrazol-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 Cc1cc(C)n(CCc2nc3c4c(C)c(C(=O)N(C)C)sc4ncn3n2)n1.

What is the InChIKey of 4-[2-(3,5-dimethylpyrazol-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 MNSXBZSNYYLBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7OS/c1-10-8-11(2)24(21-10)7-6-13-20-16-14-12(3)15(18(26)23(4)5)27-17(14)19-9-25(16)22-13/h8-9H,6-7H2,1-5H3.

What are the key properties of 4-[2-(3,5-dimethylpyrazol-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-[2-(3,5-dimethylpyrazol-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 383.48 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3,5-dimethylpyrazol-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 19334975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).