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

C18H17F3N6O2S — CID 19334923

About methyl 12-methyl-4-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-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-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-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 19334923) has the molecular formula C18H17F3N6O2S and a molecular weight of 438.44 g/mol. Its IUPAC name is methyl 12-methyl-4-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-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 Name: methyl 12-methyl-4-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-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: 19334923
• Molecular Formula: C18H17F3N6O2S
• Molecular Weight: 438.44 g/mol
• Exact Mass: 438.11
• IUPAC Name: methyl 12-methyl-4-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
• SMILES: COC(=O)c1sc2ncn3nc(C(C)Cn4nc(C(F)(F)F)cc4C)nc3c2c1C
• InChI: InChI=1S/C18H17F3N6O2S/c1-8(6-26-9(2)5-11(24-26)18(19,20)21)14-23-15-12-10(3)13(17(28)29-4)30-16(12)22-7-27(15)25-14/h5,7-8H,6H2,1-4H3
• InChIKey: WCAZCGCWGINVHR-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 87.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.44
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 12-methyl-4-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-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 methyl 12-methyl-4-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-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 19334923) is methyl 12-methyl-4-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-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 methyl 12-methyl-4-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-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 methyl 12-methyl-4-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-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(C(C)Cn4nc(C(F)(F)F)cc4C)nc3c2c1C.

What is the InChIKey of methyl 12-methyl-4-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-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 WCAZCGCWGINVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2S/c1-8(6-26-9(2)5-11(24-26)18(19,20)21)14-23-15-12-10(3)13(17(28)29-4)30-16(12)22-7-27(15)25-14/h5,7-8H,6H2,1-4H3.

What are the key properties of methyl 12-methyl-4-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-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-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-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 438.44 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 12-methyl-4-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-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 19334923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).