4-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-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

C19H16ClN7O2S — CID 19334953

About 4-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-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-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-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 19334953) has the molecular formula C19H16ClN7O2S and a molecular weight of 441.90 g/mol. Its IUPAC name is 4-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-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-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-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: 19334953
• Molecular Formula: C19H16ClN7O2S
• Molecular Weight: 441.90 g/mol
• Exact Mass: 441.08
• IUPAC Name: 4-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-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: Cc1c(C(=O)N(C)C)sc2ncn3nc(-c4ccc(Cn5cc(Cl)cn5)o4)nc3c12
• InChI: InChI=1S/C19H16ClN7O2S/c1-10-14-17-23-16(13-5-4-12(29-13)8-26-7-11(20)6-22-26)24-27(17)9-21-18(14)30-15(10)19(28)25(2)3/h4-7,9H,8H2,1-3H3
• InChIKey: ZRSJPFCTZADBDN-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 94.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.90
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-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-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-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 19334953) is 4-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-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-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-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-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-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 Cc1c(C(=O)N(C)C)sc2ncn3nc(-c4ccc(Cn5cc(Cl)cn5)o4)nc3c12.

What is the InChIKey of 4-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-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 ZRSJPFCTZADBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN7O2S/c1-10-14-17-23-16(13-5-4-12(29-13)8-26-7-11(20)6-22-26)24-27(17)9-21-18(14)30-15(10)19(28)25(2)3/h4-7,9H,8H2,1-3H3.

What are the key properties of 4-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-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-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-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 441.90 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-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 19334953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).