(E)-but-2-enedioic acid;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine

C19H17F3N2O4 — CID 19095293

IUPAC(E)-but-2-enedioic acid;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine
SMILESCC1=NCCn2c1ccc2-c1ccc(C(F)(F)F)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H13F3N2.C4H4O4/c1-10-13-6-7-14(20(13)9-8-19-10)11-2-4-12(5-3-11)15(16,17)18;5-3(6)1-2-4(7)8/h2-7H,8-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKULGOBOGRIVSEJ-WLHGVMLRSA-N
MW394.35 g/mol
LogP3.71
Rot. Bonds3

About (E)-but-2-enedioic acid;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine

(E)-but-2-enedioic acid;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine (PubChem CID 19095293) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine
PubChem CID19095293
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Name(E)-but-2-enedioic acid;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine
SMILESCC1=NCCn2c1ccc2-c1ccc(C(F)(F)F)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H13F3N2.C4H4O4/c1-10-13-6-7-14(20(13)9-8-19-10)11-2-4-12(5-3-11)15(16,17)18;5-3(6)1-2-4(7)8/h2-7H,8-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKULGOBOGRIVSEJ-WLHGVMLRSA-N
XLogP3.71
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine?
The IUPAC name of (E)-but-2-enedioic acid;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine (CID 19095293) is (E)-but-2-enedioic acid;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine is CC1=NCCn2c1ccc2-c1ccc(C(F)(F)F)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine?
The InChIKey is KULGOBOGRIVSEJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H13F3N2.C4H4O4/c1-10-13-6-7-14(20(13)9-8-19-10)11-2-4-12(5-3-11)15(16,17)18;5-3(6)1-2-4(7)8/h2-7H,8-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine?
(E)-but-2-enedioic acid;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine has a molecular weight of 394.35 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 19095293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).