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

C16H13F3N6O2S — CID 4776059

IUPACethyl 12-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-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)nn4C)nc3c2c1C
InChIInChI=1S/C16H13F3N6O2S/c1-4-27-15(26)11-7(2)10-13-21-12(23-25(13)6-20-14(10)28-11)8-5-9(16(17,18)19)22-24(8)3/h5-6H,4H2,1-3H3
InChIKeyFORFRQAGBBPWCE-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.24
Rot. Bonds3

About ethyl 12-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-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-[1-methyl-3-(trifluoromethyl)pyrazol-5-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 4776059) has the molecular formula C16H13F3N6O2S and a molecular weight of 410.38 g/mol. Its IUPAC name is ethyl 12-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
PubChem CID4776059
Molecular FormulaC16H13F3N6O2S
Molecular Weight410.38 g/mol
Exact Mass410.08
IUPAC Nameethyl 12-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-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)nn4C)nc3c2c1C
InChIInChI=1S/C16H13F3N6O2S/c1-4-27-15(26)11-7(2)10-13-21-12(23-25(13)6-20-14(10)28-11)8-5-9(16(17,18)19)22-24(8)3/h5-6H,4H2,1-3H3
InChIKeyFORFRQAGBBPWCE-UHFFFAOYSA-N
XLogP3.24
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 12-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-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-[1-methyl-3-(trifluoromethyl)pyrazol-5-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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 4776059) is ethyl 12-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-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-[1-methyl-3-(trifluoromethyl)pyrazol-5-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-[1-methyl-3-(trifluoromethyl)pyrazol-5-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)nn4C)nc3c2c1C.
What is the InChIKey of ethyl 12-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-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 FORFRQAGBBPWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6O2S/c1-4-27-15(26)11-7(2)10-13-21-12(23-25(13)6-20-14(10)28-11)8-5-9(16(17,18)19)22-24(8)3/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 12-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-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-[1-methyl-3-(trifluoromethyl)pyrazol-5-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 410.38 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-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 4776059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).