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

C15H11F3N6O2S — CID 17021396

IUPACethyl 12-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-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(-c4cc(C(F)(F)F)[nH]n4)nc3c2c1C
InChIInChI=1S/C15H11F3N6O2S/c1-3-26-14(25)10-6(2)9-12-20-11(23-24(12)5-19-13(9)27-10)7-4-8(22-21-7)15(16,17)18/h4-5H,3H2,1-2H3,(H,21,22)
InChIKeyLCUOQXWAHGUIHG-UHFFFAOYSA-N
MW396.35 g/mol
LogP3.23
Rot. Bonds3

About ethyl 12-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-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-(trifluoromethyl)-1H-pyrazol-3-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 17021396) has the molecular formula C15H11F3N6O2S and a molecular weight of 396.35 g/mol. Its IUPAC name is ethyl 12-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-3-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 Nameethyl 12-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
PubChem CID17021396
Molecular FormulaC15H11F3N6O2S
Molecular Weight396.35 g/mol
Exact Mass396.06
IUPAC Nameethyl 12-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-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(-c4cc(C(F)(F)F)[nH]n4)nc3c2c1C
InChIInChI=1S/C15H11F3N6O2S/c1-3-26-14(25)10-6(2)9-12-20-11(23-24(12)5-19-13(9)27-10)7-4-8(22-21-7)15(16,17)18/h4-5H,3H2,1-2H3,(H,21,22)
InChIKeyLCUOQXWAHGUIHG-UHFFFAOYSA-N
XLogP3.23
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 12-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-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-(trifluoromethyl)-1H-pyrazol-3-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 ethyl 12-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 17021396) is ethyl 12-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-3-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 ethyl 12-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-3-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 ethyl 12-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-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(-c4cc(C(F)(F)F)[nH]n4)nc3c2c1C.
What is the InChIKey of ethyl 12-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-3-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 LCUOQXWAHGUIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N6O2S/c1-3-26-14(25)10-6(2)9-12-20-11(23-24(12)5-19-13(9)27-10)7-4-8(22-21-7)15(16,17)18/h4-5H,3H2,1-2H3,(H,21,22).
What are the key properties of ethyl 12-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-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-(trifluoromethyl)-1H-pyrazol-3-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 396.35 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-3-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 17021396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).