methyl 4-[[3-(difluoromethyl)-5-methylpyrazol-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

C16H14F2N6O2S — CID 19334899

IUPACmethyl 4-[[3-(difluoromethyl)-5-methylpyrazol-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)cc4C)nc3c2c1C
InChIInChI=1S/C16H14F2N6O2S/c1-7-4-9(13(17)18)21-23(7)5-10-20-14-11-8(2)12(16(25)26-3)27-15(11)19-6-24(14)22-10/h4,6,13H,5H2,1-3H3
InChIKeyYKTQZDYQAOPHOY-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.92
Rot. Bonds4

About methyl 4-[[3-(difluoromethyl)-5-methylpyrazol-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-[[3-(difluoromethyl)-5-methylpyrazol-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 19334899) has the molecular formula C16H14F2N6O2S and a molecular weight of 392.39 g/mol. Its IUPAC name is methyl 4-[[3-(difluoromethyl)-5-methylpyrazol-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-[[3-(difluoromethyl)-5-methylpyrazol-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 CID19334899
Molecular FormulaC16H14F2N6O2S
Molecular Weight392.39 g/mol
Exact Mass392.09
IUPAC Namemethyl 4-[[3-(difluoromethyl)-5-methylpyrazol-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)cc4C)nc3c2c1C
InChIInChI=1S/C16H14F2N6O2S/c1-7-4-9(13(17)18)21-23(7)5-10-20-14-11-8(2)12(16(25)26-3)27-15(11)19-6-24(14)22-10/h4,6,13H,5H2,1-3H3
InChIKeyYKTQZDYQAOPHOY-UHFFFAOYSA-N
XLogP2.92
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[3-(difluoromethyl)-5-methylpyrazol-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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(difluoromethyl)-5-methylpyrazol-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-[[3-(difluoromethyl)-5-methylpyrazol-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 19334899) is methyl 4-[[3-(difluoromethyl)-5-methylpyrazol-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-[[3-(difluoromethyl)-5-methylpyrazol-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-[[3-(difluoromethyl)-5-methylpyrazol-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)cc4C)nc3c2c1C.
What is the InChIKey of methyl 4-[[3-(difluoromethyl)-5-methylpyrazol-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 YKTQZDYQAOPHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N6O2S/c1-7-4-9(13(17)18)21-23(7)5-10-20-14-11-8(2)12(16(25)26-3)27-15(11)19-6-24(14)22-10/h4,6,13H,5H2,1-3H3.
What are the key properties of methyl 4-[[3-(difluoromethyl)-5-methylpyrazol-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-[[3-(difluoromethyl)-5-methylpyrazol-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 392.39 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(difluoromethyl)-5-methylpyrazol-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 19334899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).