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

C18H15F3N6O2S — CID 19334901

IUPACmethyl 4-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-12-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)cc4C4CC4)nc3c2c1C
InChIInChI=1S/C18H15F3N6O2S/c1-8-13-15-23-12(25-27(15)7-22-16(13)30-14(8)17(28)29-2)6-26-10(9-3-4-9)5-11(24-26)18(19,20)21/h5,7,9H,3-4,6H2,1-2H3
InChIKeyXTYUMSQBDGENIM-UHFFFAOYSA-N
MW436.42 g/mol
LogP3.58
Rot. Bonds4

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

methyl 4-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-12-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 19334901) has the molecular formula C18H15F3N6O2S and a molecular weight of 436.42 g/mol. Its IUPAC name is methyl 4-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-12-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 4-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
PubChem CID19334901
Molecular FormulaC18H15F3N6O2S
Molecular Weight436.42 g/mol
Exact Mass436.09
IUPAC Namemethyl 4-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-12-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)cc4C4CC4)nc3c2c1C
InChIInChI=1S/C18H15F3N6O2S/c1-8-13-15-23-12(25-27(15)7-22-16(13)30-14(8)17(28)29-2)6-26-10(9-3-4-9)5-11(24-26)18(19,20)21/h5,7,9H,3-4,6H2,1-2H3
InChIKeyXTYUMSQBDGENIM-UHFFFAOYSA-N
XLogP3.58
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-12-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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Related Compounds

methyl 2-({[3,6-dimethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]acetyl}amino)-5-methylthiophene-3-carboxylate
CID 19503821
methyl 2-({[3,6-dimethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]acetyl}amino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 19505636
methyl 2-({[6-cyclopropyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]acetyl}amino)-5-methylthiophene-3-carboxylate
CID 19505765
Ethyl 12-methyl-4-thiophen-2-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 102524140
Isopropyl 2-(3-fluorophenyl)-9-methylthieno[3,2-E][1,2,4]triazolo[1,5-C]pyrimidine-8-carboxylate
CID 3264774
Ethyl 2-(3-fluorophenyl)-9-methylthieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 3304343
ethyl 9-methyl-2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 4776059
N,N,9-trimethyl-2-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
CID 4776157
N,N,9-trimethyl-2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
CID 4776162
N,N,12-trimethyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
CID 5253602
N~8~,N~8~,9-Trimethyl-2-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]methyl}thieno[3,2-E][1,2,4]triazolo[1,5-C]pyrimidine-8-carboxamide
CID 5258133
ethyl 9-methyl-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 17021396

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-12-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 4-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 19334901) is methyl 4-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-12-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 4-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-12-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 4-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-12-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)cc4C4CC4)nc3c2c1C.
What is the InChIKey of methyl 4-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-12-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 XTYUMSQBDGENIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O2S/c1-8-13-15-23-12(25-27(15)7-22-16(13)30-14(8)17(28)29-2)6-26-10(9-3-4-9)5-11(24-26)18(19,20)21/h5,7,9H,3-4,6H2,1-2H3.
What are the key properties of methyl 4-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
methyl 4-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-12-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 436.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-12-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 19334901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).