ethyl 1,3,5-trimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrole-2-carboxylate

C17H20F3N5O3 — CID 71828792

IUPACethyl 1,3,5-trimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)c(C)n1C
InChIInChI=1S/C17H20F3N5O3/c1-5-28-15(27)13-9(2)12(10(3)23(13)4)14(26)24-6-7-25-11(8-24)21-22-16(25)17(18,19)20/h5-8H2,1-4H3
InChIKeyNRSRHTHRCFYGRZ-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.08
Rot. Bonds3

About ethyl 1,3,5-trimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrole-2-carboxylate

ethyl 1,3,5-trimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrole-2-carboxylate (PubChem CID 71828792) has the molecular formula C17H20F3N5O3 and a molecular weight of 399.37 g/mol. Its IUPAC name is ethyl 1,3,5-trimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3,5-trimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrole-2-carboxylate
PubChem CID71828792
Molecular FormulaC17H20F3N5O3
Molecular Weight399.37 g/mol
Exact Mass399.15
IUPAC Nameethyl 1,3,5-trimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)c(C)n1C
InChIInChI=1S/C17H20F3N5O3/c1-5-28-15(27)13-9(2)12(10(3)23(13)4)14(26)24-6-7-25-11(8-24)21-22-16(25)17(18,19)20/h5-8H2,1-4H3
InChIKeyNRSRHTHRCFYGRZ-UHFFFAOYSA-N
XLogP2.08
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3,5-trimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1,3,5-trimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrole-2-carboxylate (CID 71828792) is ethyl 1,3,5-trimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1,3,5-trimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1,3,5-trimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)c(C)n1C.
What is the InChIKey of ethyl 1,3,5-trimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrole-2-carboxylate?
The InChIKey is NRSRHTHRCFYGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O3/c1-5-28-15(27)13-9(2)12(10(3)23(13)4)14(26)24-6-7-25-11(8-24)21-22-16(25)17(18,19)20/h5-8H2,1-4H3.
What are the key properties of ethyl 1,3,5-trimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrole-2-carboxylate?
ethyl 1,3,5-trimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrole-2-carboxylate has a molecular weight of 399.37 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3,5-trimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrole-2-carboxylate is sourced from PubChem (CID 71828792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).