methyl 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

C16H13F3N6O2S — CID 19334870

IUPACmethyl 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
SMILESCOC(=O)c1sc2ncn3nc(Cn4nc(C(F)(F)F)cc4C)nc3c2c1C
InChIInChI=1S/C16H13F3N6O2S/c1-7-4-9(16(17,18)19)22-24(7)5-10-21-13-11-8(2)12(15(26)27-3)28-14(11)20-6-25(13)23-10/h4,6H,5H2,1-3H3
InChIKeyXMBMDYIMWDDPQV-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.01
Rot. Bonds3

About methyl 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

methyl 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 19334870) has the molecular formula C16H13F3N6O2S and a molecular weight of 410.38 g/mol. Its IUPAC name is methyl 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 Namemethyl 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 CID19334870
Molecular FormulaC16H13F3N6O2S
Molecular Weight410.38 g/mol
Exact Mass410.08
IUPAC Namemethyl 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
SMILESCOC(=O)c1sc2ncn3nc(Cn4nc(C(F)(F)F)cc4C)nc3c2c1C
InChIInChI=1S/C16H13F3N6O2S/c1-7-4-9(16(17,18)19)22-24(7)5-10-21-13-11-8(2)12(15(26)27-3)28-14(11)20-6-25(13)23-10/h4,6H,5H2,1-3H3
InChIKeyXMBMDYIMWDDPQV-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 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 methyl 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 methyl 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 19334870) is methyl 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 methyl 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 methyl 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 COC(=O)c1sc2ncn3nc(Cn4nc(C(F)(F)F)cc4C)nc3c2c1C.
What is the InChIKey of methyl 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 XMBMDYIMWDDPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6O2S/c1-7-4-9(16(17,18)19)22-24(7)5-10-21-13-11-8(2)12(15(26)27-3)28-14(11)20-6-25(13)23-10/h4,6H,5H2,1-3H3.
What are the key properties of methyl 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?
methyl 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 410.38 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 19334870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).