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

C15H13ClN6O2S — CID 19580960

IUPACmethyl 4-(4-chloro-1,5-dimethylpyrazol-3-yl)-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(-c4nn(C)c(C)c4Cl)nc3c2c1C
InChIInChI=1S/C15H13ClN6O2S/c1-6-8-13-18-12(10-9(16)7(2)21(3)19-10)20-22(13)5-17-14(8)25-11(6)15(23)24-4/h5H,1-4H3
InChIKeyILAULXFGRUJVLO-UHFFFAOYSA-N
MW376.83 g/mol
LogP2.80
Rot. Bonds2

About methyl 4-(4-chloro-1,5-dimethylpyrazol-3-yl)-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-(4-chloro-1,5-dimethylpyrazol-3-yl)-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 19580960) has the molecular formula C15H13ClN6O2S and a molecular weight of 376.83 g/mol. Its IUPAC name is methyl 4-(4-chloro-1,5-dimethylpyrazol-3-yl)-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-(4-chloro-1,5-dimethylpyrazol-3-yl)-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 CID19580960
Molecular FormulaC15H13ClN6O2S
Molecular Weight376.83 g/mol
Exact Mass376.05
IUPAC Namemethyl 4-(4-chloro-1,5-dimethylpyrazol-3-yl)-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(-c4nn(C)c(C)c4Cl)nc3c2c1C
InChIInChI=1S/C15H13ClN6O2S/c1-6-8-13-18-12(10-9(16)7(2)21(3)19-10)20-22(13)5-17-14(8)25-11(6)15(23)24-4/h5H,1-4H3
InChIKeyILAULXFGRUJVLO-UHFFFAOYSA-N
XLogP2.80
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.83
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-(4-chloro-1,5-dimethylpyrazol-3-yl)-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 12-methyl-4-(1-methylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 19334847
methyl 12-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 19334877
methyl 4-[(4-chloro-3,5-dimethylpyrazol-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 19334854
methyl 4-(5-cyclopropyl-1H-pyrazol-3-yl)-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 19334906
4-(4-chloro-1,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573645
methyl 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-yl]-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 19581573
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
methyl 12-methyl-4-[1-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 19334892
methyl 4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-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 19582406
methyl 12-methyl-4-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 19581453
methyl 12-methyl-4-[3-(pyrazol-1-ylmethyl)phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 19573602
methyl 4-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-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 19581607

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-1,5-dimethylpyrazol-3-yl)-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-(4-chloro-1,5-dimethylpyrazol-3-yl)-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 19580960) is methyl 4-(4-chloro-1,5-dimethylpyrazol-3-yl)-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-(4-chloro-1,5-dimethylpyrazol-3-yl)-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-(4-chloro-1,5-dimethylpyrazol-3-yl)-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(-c4nn(C)c(C)c4Cl)nc3c2c1C.
What is the InChIKey of methyl 4-(4-chloro-1,5-dimethylpyrazol-3-yl)-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 ILAULXFGRUJVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O2S/c1-6-8-13-18-12(10-9(16)7(2)21(3)19-10)20-22(13)5-17-14(8)25-11(6)15(23)24-4/h5H,1-4H3.
What are the key properties of methyl 4-(4-chloro-1,5-dimethylpyrazol-3-yl)-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-(4-chloro-1,5-dimethylpyrazol-3-yl)-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 376.83 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-1,5-dimethylpyrazol-3-yl)-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 19580960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).