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

C17H16F3N7OS — CID 5258133

IUPACN,N,12-trimethyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
SMILESCc1c(C(=O)N(C)C)sc2ncn3nc(Cn4nc(C(F)(F)F)cc4C)nc3c12
InChIInChI=1S/C17H16F3N7OS/c1-8-5-10(17(18,19)20)23-26(8)6-11-22-14-12-9(2)13(16(28)25(3)4)29-15(12)21-7-27(14)24-11/h5,7H,6H2,1-4H3
InChIKeyYSUAIWZKLYTQSX-UHFFFAOYSA-N
MW423.42 g/mol
LogP2.92
Rot. Bonds3

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

N,N,12-trimethyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide (PubChem CID 5258133) has the molecular formula C17H16F3N7OS and a molecular weight of 423.42 g/mol. Its IUPAC name is N,N,12-trimethyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-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 NameN,N,12-trimethyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
PubChem CID5258133
Molecular FormulaC17H16F3N7OS
Molecular Weight423.42 g/mol
Exact Mass423.11
IUPAC NameN,N,12-trimethyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
SMILESCc1c(C(=O)N(C)C)sc2ncn3nc(Cn4nc(C(F)(F)F)cc4C)nc3c12
InChIInChI=1S/C17H16F3N7OS/c1-8-5-10(17(18,19)20)23-26(8)6-11-22-14-12-9(2)13(16(28)25(3)4)29-15(12)21-7-27(14)24-11/h5,7H,6H2,1-4H3
InChIKeyYSUAIWZKLYTQSX-UHFFFAOYSA-N
XLogP2.92
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N,N,12-trimethyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N,12-trimethyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-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 N,N,12-trimethyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide (CID 5258133) is N,N,12-trimethyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-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 N,N,12-trimethyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-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 N,N,12-trimethyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-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(Cn4nc(C(F)(F)F)cc4C)nc3c12.
What is the InChIKey of N,N,12-trimethyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-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 YSUAIWZKLYTQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N7OS/c1-8-5-10(17(18,19)20)23-26(8)6-11-22-14-12-9(2)13(16(28)25(3)4)29-15(12)21-7-27(14)24-11/h5,7H,6H2,1-4H3.
What are the key properties of N,N,12-trimethyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
N,N,12-trimethyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-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 423.42 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,12-trimethyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-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 5258133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).