methyl 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate

C19H17F3N6O2 — CID 29091567

IUPACmethyl 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
SMILESCOC(=O)c1cc(-c2c(C)nn(C)c2C)nc2c3c(C)cc(C(F)(F)F)nc3nn12
InChIInChI=1S/C19H17F3N6O2/c1-8-6-13(19(20,21)22)24-16-14(8)17-23-11(15-9(2)25-27(4)10(15)3)7-12(18(29)30-5)28(17)26-16/h6-7H,1-5H3
InChIKeyQERALQBGPNBPKX-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.41
Rot. Bonds2

About methyl 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate

methyl 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate (PubChem CID 29091567) has the molecular formula C19H17F3N6O2 and a molecular weight of 418.38 g/mol. Its IUPAC name is methyl 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate.

Molecular Properties

Compound Namemethyl 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
PubChem CID29091567
Molecular FormulaC19H17F3N6O2
Molecular Weight418.38 g/mol
Exact Mass418.14
IUPAC Namemethyl 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
SMILESCOC(=O)c1cc(-c2c(C)nn(C)c2C)nc2c3c(C)cc(C(F)(F)F)nc3nn12
InChIInChI=1S/C19H17F3N6O2/c1-8-6-13(19(20,21)22)24-16-14(8)17-23-11(15-9(2)25-27(4)10(15)3)7-12(18(29)30-5)28(17)26-16/h6-7H,1-5H3
InChIKeyQERALQBGPNBPKX-UHFFFAOYSA-N
XLogP3.41
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
The IUPAC name of methyl 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate (CID 29091567) is methyl 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate.
What is the SMILES notation for methyl 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
The canonical SMILES for methyl 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate is COC(=O)c1cc(-c2c(C)nn(C)c2C)nc2c3c(C)cc(C(F)(F)F)nc3nn12.
What is the InChIKey of methyl 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
The InChIKey is QERALQBGPNBPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2/c1-8-6-13(19(20,21)22)24-16-14(8)17-23-11(15-9(2)25-27(4)10(15)3)7-12(18(29)30-5)28(17)26-16/h6-7H,1-5H3.
What are the key properties of methyl 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
methyl 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate has a molecular weight of 418.38 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate is sourced from PubChem (CID 29091567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).