methyl 4-(1-ethylpyrazol-3-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

C18H15F3N6O2 — CID 19916221

IUPACmethyl 4-(1-ethylpyrazol-3-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
SMILESCCn1ccc(-c2cc(C(=O)OC)n3nc4nc(C(F)(F)F)cc(C)c4c3n2)n1
InChIInChI=1S/C18H15F3N6O2/c1-4-26-6-5-10(24-26)11-8-12(17(28)29-3)27-16(22-11)14-9(2)7-13(18(19,20)21)23-15(14)25-27/h5-8H,4H2,1-3H3
InChIKeyHJYUMMUDFCIFBZ-UHFFFAOYSA-N
MW404.35 g/mol
LogP3.27
Rot. Bonds3

About methyl 4-(1-ethylpyrazol-3-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-ethylpyrazol-3-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 19916221) has the molecular formula C18H15F3N6O2 and a molecular weight of 404.35 g/mol. Its IUPAC name is methyl 4-(1-ethylpyrazol-3-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-ethylpyrazol-3-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 CID19916221
Molecular FormulaC18H15F3N6O2
Molecular Weight404.35 g/mol
Exact Mass404.12
IUPAC Namemethyl 4-(1-ethylpyrazol-3-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
SMILESCCn1ccc(-c2cc(C(=O)OC)n3nc4nc(C(F)(F)F)cc(C)c4c3n2)n1
InChIInChI=1S/C18H15F3N6O2/c1-4-26-6-5-10(24-26)11-8-12(17(28)29-3)27-16(22-11)14-9(2)7-13(18(19,20)21)23-15(14)25-27/h5-8H,4H2,1-3H3
InChIKeyHJYUMMUDFCIFBZ-UHFFFAOYSA-N
XLogP3.27
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-(1-ethylpyrazol-3-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-ethylpyrazol-3-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-ethylpyrazol-3-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 19916221) is methyl 4-(1-ethylpyrazol-3-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-ethylpyrazol-3-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-ethylpyrazol-3-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 CCn1ccc(-c2cc(C(=O)OC)n3nc4nc(C(F)(F)F)cc(C)c4c3n2)n1.
What is the InChIKey of methyl 4-(1-ethylpyrazol-3-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 HJYUMMUDFCIFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O2/c1-4-26-6-5-10(24-26)11-8-12(17(28)29-3)27-16(22-11)14-9(2)7-13(18(19,20)21)23-15(14)25-27/h5-8H,4H2,1-3H3.
What are the key properties of methyl 4-(1-ethylpyrazol-3-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-ethylpyrazol-3-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 404.35 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-ethylpyrazol-3-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 19916221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).