ethyl 12-methyl-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-carboxylate

C17H15F3N6O2S — CID 19581120

IUPACethyl 12-methyl-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-carboxylate
SMILESCCOC(=O)c1sc2ncn3nc(Cn4nc(C(F)(F)F)cc4C)nc3c2c1C
InChIInChI=1S/C17H15F3N6O2S/c1-4-28-16(27)13-9(3)12-14-22-11(24-26(14)7-21-15(12)29-13)6-25-8(2)5-10(23-25)17(18,19)20/h5,7H,4,6H2,1-3H3
InChIKeyUZNYQADQUUCLRI-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.40
Rot. Bonds4

About ethyl 12-methyl-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-carboxylate

ethyl 12-methyl-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-carboxylate (PubChem CID 19581120) has the molecular formula C17H15F3N6O2S and a molecular weight of 424.41 g/mol. Its IUPAC name is ethyl 12-methyl-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-carboxylate.

Molecular Properties

Compound Nameethyl 12-methyl-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-carboxylate
PubChem CID19581120
Molecular FormulaC17H15F3N6O2S
Molecular Weight424.41 g/mol
Exact Mass424.09
IUPAC Nameethyl 12-methyl-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-carboxylate
SMILESCCOC(=O)c1sc2ncn3nc(Cn4nc(C(F)(F)F)cc4C)nc3c2c1C
InChIInChI=1S/C17H15F3N6O2S/c1-4-28-16(27)13-9(3)12-14-22-11(24-26(14)7-21-15(12)29-13)6-25-8(2)5-10(23-25)17(18,19)20/h5,7H,4,6H2,1-3H3
InChIKeyUZNYQADQUUCLRI-UHFFFAOYSA-N
XLogP3.40
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 12-methyl-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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 12-methyl-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-carboxylate?
The IUPAC name of ethyl 12-methyl-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-carboxylate (CID 19581120) is ethyl 12-methyl-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-carboxylate.
What is the SMILES notation for ethyl 12-methyl-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-carboxylate?
The canonical SMILES for ethyl 12-methyl-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-carboxylate is CCOC(=O)c1sc2ncn3nc(Cn4nc(C(F)(F)F)cc4C)nc3c2c1C.
What is the InChIKey of ethyl 12-methyl-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-carboxylate?
The InChIKey is UZNYQADQUUCLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O2S/c1-4-28-16(27)13-9(3)12-14-22-11(24-26(14)7-21-15(12)29-13)6-25-8(2)5-10(23-25)17(18,19)20/h5,7H,4,6H2,1-3H3.
What are the key properties of ethyl 12-methyl-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-carboxylate?
ethyl 12-methyl-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-carboxylate has a molecular weight of 424.41 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-methyl-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-carboxylate is sourced from PubChem (CID 19581120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).