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

C16H16N6O2S — CID 19334892

IUPACmethyl 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
SMILESCOC(=O)c1sc2ncn3nc(C(C)n4cc(C)cn4)nc3c2c1C
InChIInChI=1S/C16H16N6O2S/c1-8-5-18-21(6-8)10(3)13-19-14-11-9(2)12(16(23)24-4)25-15(11)17-7-22(14)20-13/h5-7,10H,1-4H3
InChIKeyMLGSTXVWGHTHPM-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.55
Rot. Bonds3

About 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

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 (PubChem CID 19334892) has the molecular formula C16H16N6O2S and a molecular weight of 356.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID19334892
Molecular FormulaC16H16N6O2S
Molecular Weight356.41 g/mol
Exact Mass356.11
IUPAC Namemethyl 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
SMILESCOC(=O)c1sc2ncn3nc(C(C)n4cc(C)cn4)nc3c2c1C
InChIInChI=1S/C16H16N6O2S/c1-8-5-18-21(6-8)10(3)13-19-14-11-9(2)12(16(23)24-4)25-15(11)17-7-22(14)20-13/h5-7,10H,1-4H3
InChIKeyMLGSTXVWGHTHPM-UHFFFAOYSA-N
XLogP2.55
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

4-[1-(3-methoxy-4-nitropyrazol-1-yl)ethyl]-N,N,12-trimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
CID 19334954
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 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
methyl 12-methyl-4-[2-(4-nitropyrazol-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 19334913
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 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-(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
dimethyl 3-methyl-5-[2-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19534359
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-[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
methyl 3-(1-cyclohexyloxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 3412984
methyl 4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 90727553

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1sc2ncn3nc(C(C)n4cc(C)cn4)nc3c2c1C.
What is the InChIKey of 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?
The InChIKey is MLGSTXVWGHTHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2S/c1-8-5-18-21(6-8)10(3)13-19-14-11-9(2)12(16(23)24-4)25-15(11)17-7-22(14)20-13/h5-7,10H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 356.41 g/mol, XLogP of 2.55, 3 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-(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 is sourced from PubChem (CID 19334892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).