ethyl 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

C17H16F2N6O2S — CID 17021489

IUPACethyl 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
SMILESCCOC(=O)c1sc2ncn3nc(Cn4nc(C(F)F)cc4C)nc3c2c1C
InChIInChI=1S/C17H16F2N6O2S/c1-4-27-17(26)13-9(3)12-15-21-11(23-25(15)7-20-16(12)28-13)6-24-8(2)5-10(22-24)14(18)19/h5,7,14H,4,6H2,1-3H3
InChIKeyDNSPUKKJTQPQDO-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.31
Rot. Bonds5

About ethyl 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

ethyl 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 17021489) has the molecular formula C17H16F2N6O2S and a molecular weight of 406.42 g/mol. Its IUPAC name is ethyl 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 Nameethyl 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 CID17021489
Molecular FormulaC17H16F2N6O2S
Molecular Weight406.42 g/mol
Exact Mass406.10
IUPAC Nameethyl 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
SMILESCCOC(=O)c1sc2ncn3nc(Cn4nc(C(F)F)cc4C)nc3c2c1C
InChIInChI=1S/C17H16F2N6O2S/c1-4-27-17(26)13-9(3)12-15-21-11(23-25(15)7-20-16(12)28-13)6-24-8(2)5-10(22-24)14(18)19/h5,7,14H,4,6H2,1-3H3
InChIKeyDNSPUKKJTQPQDO-UHFFFAOYSA-N
XLogP3.31
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl 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 17021489) is ethyl 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 ethyl 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 ethyl 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 CCOC(=O)c1sc2ncn3nc(Cn4nc(C(F)F)cc4C)nc3c2c1C.
What is the InChIKey of ethyl 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 DNSPUKKJTQPQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O2S/c1-4-27-17(26)13-9(3)12-15-21-11(23-25(15)7-20-16(12)28-13)6-24-8(2)5-10(22-24)14(18)19/h5,7,14H,4,6H2,1-3H3.
What are the key properties of ethyl 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?
ethyl 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 406.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 17021489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).