4-(2-chloroethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C16H14ClF3N2O2 — CID 89487154

IUPAC4-(2-chloroethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C1NCC(CCCl)n2cc(-c3cccc(OC(F)(F)F)c3)cc21
InChIInChI=1S/C16H14ClF3N2O2/c17-5-4-12-8-21-15(23)14-7-11(9-22(12)14)10-2-1-3-13(6-10)24-16(18,19)20/h1-3,6-7,9,12H,4-5,8H2,(H,21,23)
InChIKeyPQLVJHKSBSGGCL-UHFFFAOYSA-N
MW358.75 g/mol
LogP3.97
Rot. Bonds4

About 4-(2-chloroethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

4-(2-chloroethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 89487154) has the molecular formula C16H14ClF3N2O2 and a molecular weight of 358.75 g/mol. Its IUPAC name is 4-(2-chloroethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name4-(2-chloroethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID89487154
Molecular FormulaC16H14ClF3N2O2
Molecular Weight358.75 g/mol
Exact Mass358.07
IUPAC Name4-(2-chloroethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C1NCC(CCCl)n2cc(-c3cccc(OC(F)(F)F)c3)cc21
InChIInChI=1S/C16H14ClF3N2O2/c17-5-4-12-8-21-15(23)14-7-11(9-22(12)14)10-2-1-3-13(6-10)24-16(18,19)20/h1-3,6-7,9,12H,4-5,8H2,(H,21,23)
InChIKeyPQLVJHKSBSGGCL-UHFFFAOYSA-N
XLogP3.97
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.75
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminoethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71523179
4-(2-aminoethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride
CID 90373947
4-(2-aminoethyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 89487520
(4S)-4-(2-aminoethyl)-6-(3-phenylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71522845
4-(2-aminoethyl)-6-cyclopropyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71523478
2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde
CID 89493907
2-[(4R)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid
CID 95359218
7-(3-acetylphenyl)-4-(2-aminoethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 89487135
(4S)-4-(2-aminoethyl)-6-(4-methylsulfanylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71522928
tert-butyl N-[2-[6-iodo-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamate
CID 86732561
1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea
CID 86732554
methyl 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzoate
CID 89487494

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 4-(2-chloroethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 89487154) is 4-(2-chloroethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 4-(2-chloroethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 4-(2-chloroethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is O=C1NCC(CCCl)n2cc(-c3cccc(OC(F)(F)F)c3)cc21.
What is the InChIKey of 4-(2-chloroethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is PQLVJHKSBSGGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O2/c17-5-4-12-8-21-15(23)14-7-11(9-22(12)14)10-2-1-3-13(6-10)24-16(18,19)20/h1-3,6-7,9,12H,4-5,8H2,(H,21,23).
What are the key properties of 4-(2-chloroethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
4-(2-chloroethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 358.75 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 89487154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).