ethyl 6-chloro-7-(3-fluorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxylate

C16H16ClFN2O2 — CID 66585038

IUPACethyl 6-chloro-7-(3-fluorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(F)c2)c(Cl)n2c1CNCC2
InChIInChI=1S/C16H16ClFN2O2/c1-2-22-16(21)14-12-9-19-6-7-20(12)15(17)13(14)10-4-3-5-11(18)8-10/h3-5,8,19H,2,6-7,9H2,1H3
InChIKeyNWAZAXJUBJCBOO-UHFFFAOYSA-N
MW322.77 g/mol
LogP3.23
Rot. Bonds3

About ethyl 6-chloro-7-(3-fluorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxylate

ethyl 6-chloro-7-(3-fluorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxylate (PubChem CID 66585038) has the molecular formula C16H16ClFN2O2 and a molecular weight of 322.77 g/mol. Its IUPAC name is ethyl 6-chloro-7-(3-fluorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-7-(3-fluorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxylate
PubChem CID66585038
Molecular FormulaC16H16ClFN2O2
Molecular Weight322.77 g/mol
Exact Mass322.09
IUPAC Nameethyl 6-chloro-7-(3-fluorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(F)c2)c(Cl)n2c1CNCC2
InChIInChI=1S/C16H16ClFN2O2/c1-2-22-16(21)14-12-9-19-6-7-20(12)15(17)13(14)10-4-3-5-11(18)8-10/h3-5,8,19H,2,6-7,9H2,1H3
InChIKeyNWAZAXJUBJCBOO-UHFFFAOYSA-N
XLogP3.23
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-7-(3-fluorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxylate?
The IUPAC name of ethyl 6-chloro-7-(3-fluorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxylate (CID 66585038) is ethyl 6-chloro-7-(3-fluorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxylate.
What is the SMILES notation for ethyl 6-chloro-7-(3-fluorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxylate?
The canonical SMILES for ethyl 6-chloro-7-(3-fluorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxylate is CCOC(=O)c1c(-c2cccc(F)c2)c(Cl)n2c1CNCC2.
What is the InChIKey of ethyl 6-chloro-7-(3-fluorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxylate?
The InChIKey is NWAZAXJUBJCBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O2/c1-2-22-16(21)14-12-9-19-6-7-20(12)15(17)13(14)10-4-3-5-11(18)8-10/h3-5,8,19H,2,6-7,9H2,1H3.
What are the key properties of ethyl 6-chloro-7-(3-fluorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxylate?
ethyl 6-chloro-7-(3-fluorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxylate has a molecular weight of 322.77 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-7-(3-fluorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxylate is sourced from PubChem (CID 66585038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).