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

C20H17F3N6O2 — CID 19916247

IUPACmethyl 13-cyclopropyl-4-(1-ethylpyrazol-3-yl)-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(C5CC5)c4c3n2)n1
InChIInChI=1S/C20H17F3N6O2/c1-3-28-7-6-12(26-28)13-9-14(19(30)31-2)29-18(24-13)16-11(10-4-5-10)8-15(20(21,22)23)25-17(16)27-29/h6-10H,3-5H2,1-2H3
InChIKeyYLRAORMEQVIOST-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.84
Rot. Bonds4

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

methyl 13-cyclopropyl-4-(1-ethylpyrazol-3-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate (PubChem CID 19916247) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is methyl 13-cyclopropyl-4-(1-ethylpyrazol-3-yl)-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 13-cyclopropyl-4-(1-ethylpyrazol-3-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
PubChem CID19916247
Molecular FormulaC20H17F3N6O2
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC Namemethyl 13-cyclopropyl-4-(1-ethylpyrazol-3-yl)-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(C5CC5)c4c3n2)n1
InChIInChI=1S/C20H17F3N6O2/c1-3-28-7-6-12(26-28)13-9-14(19(30)31-2)29-18(24-13)16-11(10-4-5-10)8-15(20(21,22)23)25-17(16)27-29/h6-10H,3-5H2,1-2H3
InChIKeyYLRAORMEQVIOST-UHFFFAOYSA-N
XLogP3.84
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 13-cyclopropyl-4-(1-ethylpyrazol-3-yl)-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 13-cyclopropyl-4-(1-ethylpyrazol-3-yl)-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 13-cyclopropyl-4-(1-ethylpyrazol-3-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate (CID 19916247) is methyl 13-cyclopropyl-4-(1-ethylpyrazol-3-yl)-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 13-cyclopropyl-4-(1-ethylpyrazol-3-yl)-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 13-cyclopropyl-4-(1-ethylpyrazol-3-yl)-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(C5CC5)c4c3n2)n1.
What is the InChIKey of methyl 13-cyclopropyl-4-(1-ethylpyrazol-3-yl)-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 YLRAORMEQVIOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2/c1-3-28-7-6-12(26-28)13-9-14(19(30)31-2)29-18(24-13)16-11(10-4-5-10)8-15(20(21,22)23)25-17(16)27-29/h6-10H,3-5H2,1-2H3.
What are the key properties of methyl 13-cyclopropyl-4-(1-ethylpyrazol-3-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
methyl 13-cyclopropyl-4-(1-ethylpyrazol-3-yl)-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 430.39 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-cyclopropyl-4-(1-ethylpyrazol-3-yl)-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 19916247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).