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

C15H11F3N6O2S — CID 19334877

IUPACmethyl 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
SMILESCOC(=O)c1sc2ncn3nc(-c4cc(C(F)(F)F)nn4C)nc3c2c1C
InChIInChI=1S/C15H11F3N6O2S/c1-6-9-12-20-11(7-4-8(15(16,17)18)21-23(7)2)22-24(12)5-19-13(9)27-10(6)14(25)26-3/h4-5H,1-3H3
InChIKeyOXLJJMHTURHXGE-UHFFFAOYSA-N
MW396.35 g/mol
LogP2.85
Rot. Bonds2

About 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

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 (PubChem CID 19334877) has the molecular formula C15H11F3N6O2S and a molecular weight of 396.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID19334877
Molecular FormulaC15H11F3N6O2S
Molecular Weight396.35 g/mol
Exact Mass396.06
IUPAC Namemethyl 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
SMILESCOC(=O)c1sc2ncn3nc(-c4cc(C(F)(F)F)nn4C)nc3c2c1C
InChIInChI=1S/C15H11F3N6O2S/c1-6-9-12-20-11(7-4-8(15(16,17)18)21-23(7)2)22-24(12)5-19-13(9)27-10(6)14(25)26-3/h4-5H,1-3H3
InChIKeyOXLJJMHTURHXGE-UHFFFAOYSA-N
XLogP2.85
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

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 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 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-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 19582243
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
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-[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 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
N,N-diethyl-12-methyl-4-(2-methylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
CID 19573340
methyl 12-methyl-4-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-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 19573588
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 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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1sc2ncn3nc(-c4cc(C(F)(F)F)nn4C)nc3c2c1C.
What is the InChIKey of 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?
The InChIKey is OXLJJMHTURHXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N6O2S/c1-6-9-12-20-11(7-4-8(15(16,17)18)21-23(7)2)22-24(12)5-19-13(9)27-10(6)14(25)26-3/h4-5H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 396.35 g/mol, XLogP of 2.85, 2 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-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 is sourced from PubChem (CID 19334877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).