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

C18H19ClN6O2S — CID 19581044

IUPACethyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-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(CCn4nc(C)c(Cl)c4C)nc3c2c1C
InChIInChI=1S/C18H19ClN6O2S/c1-5-27-18(26)15-9(2)13-16-21-12(23-25(16)8-20-17(13)28-15)6-7-24-11(4)14(19)10(3)22-24/h8H,5-7H2,1-4H3
InChIKeyKJTJNGHLXOAYJL-UHFFFAOYSA-N
MW418.91 g/mol
LogP3.53
Rot. Bonds5

About ethyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-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-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-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 19581044) has the molecular formula C18H19ClN6O2S and a molecular weight of 418.91 g/mol. Its IUPAC name is ethyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-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-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-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 CID19581044
Molecular FormulaC18H19ClN6O2S
Molecular Weight418.91 g/mol
Exact Mass418.10
IUPAC Nameethyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-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(CCn4nc(C)c(Cl)c4C)nc3c2c1C
InChIInChI=1S/C18H19ClN6O2S/c1-5-27-18(26)15-9(2)13-16-21-12(23-25(16)8-20-17(13)28-15)6-7-24-11(4)14(19)10(3)22-24/h8H,5-7H2,1-4H3
InChIKeyKJTJNGHLXOAYJL-UHFFFAOYSA-N
XLogP3.53
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-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 ethyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-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-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-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 19581044) is ethyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-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-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-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-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-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(CCn4nc(C)c(Cl)c4C)nc3c2c1C.
What is the InChIKey of ethyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-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 KJTJNGHLXOAYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O2S/c1-5-27-18(26)15-9(2)13-16-21-12(23-25(16)8-20-17(13)28-15)6-7-24-11(4)14(19)10(3)22-24/h8H,5-7H2,1-4H3.
What are the key properties of ethyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-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-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-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 418.91 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-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 19581044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).