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

C20H19F3N6O2 — CID 29091010

IUPACmethyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
SMILESCCn1nc(C)c(-c2cc(C(=O)OC)n3nc4nc(C(F)(F)F)cc(C)c4c3n2)c1C
InChIInChI=1S/C20H19F3N6O2/c1-6-28-11(4)16(10(3)26-28)12-8-13(19(30)31-5)29-18(24-12)15-9(2)7-14(20(21,22)23)25-17(15)27-29/h7-8H,6H2,1-5H3
InChIKeyIIRROEVZDKQQMG-UHFFFAOYSA-N
MW432.41 g/mol
LogP3.89
Rot. Bonds3

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

methyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate (PubChem CID 29091010) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 g/mol. Its IUPAC name is methyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
PubChem CID29091010
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC Namemethyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
SMILESCCn1nc(C)c(-c2cc(C(=O)OC)n3nc4nc(C(F)(F)F)cc(C)c4c3n2)c1C
InChIInChI=1S/C20H19F3N6O2/c1-6-28-11(4)16(10(3)26-28)12-8-13(19(30)31-5)29-18(24-12)15-9(2)7-14(20(21,22)23)25-17(15)27-29/h7-8H,6H2,1-5H3
InChIKeyIIRROEVZDKQQMG-UHFFFAOYSA-N
XLogP3.89
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-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 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-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 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate (CID 29091010) is methyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-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 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-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 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate is CCn1nc(C)c(-c2cc(C(=O)OC)n3nc4nc(C(F)(F)F)cc(C)c4c3n2)c1C.
What is the InChIKey of methyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
The InChIKey is IIRROEVZDKQQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O2/c1-6-28-11(4)16(10(3)26-28)12-8-13(19(30)31-5)29-18(24-12)15-9(2)7-14(20(21,22)23)25-17(15)27-29/h7-8H,6H2,1-5H3.
What are the key properties of methyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
methyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-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 432.41 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-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 29091010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).