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

C16H17ClF3N3O2 — CID 90373947

IUPAC4-(2-aminoethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride
SMILESCl.NCCC1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)cn21
InChIInChI=1S/C16H16F3N3O2.ClH/c17-16(18,19)24-13-3-1-2-10(6-13)11-7-14-15(23)21-8-12(4-5-20)22(14)9-11;/h1-3,6-7,9,12H,4-5,8,20H2,(H,21,23);1H
InChIKeyVFPKICKSEOFUMJ-UHFFFAOYSA-N
MW375.78 g/mol
LogP3.11
Rot. Bonds4

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

4-(2-aminoethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride (PubChem CID 90373947) has the molecular formula C16H17ClF3N3O2 and a molecular weight of 375.78 g/mol. Its IUPAC name is 4-(2-aminoethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride.

Molecular Properties

Compound Name4-(2-aminoethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride
PubChem CID90373947
Molecular FormulaC16H17ClF3N3O2
Molecular Weight375.78 g/mol
Exact Mass375.10
IUPAC Name4-(2-aminoethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride
SMILESCl.NCCC1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)cn21
InChIInChI=1S/C16H16F3N3O2.ClH/c17-16(18,19)24-13-3-1-2-10(6-13)11-7-14-15(23)21-8-12(4-5-20)22(14)9-11;/h1-3,6-7,9,12H,4-5,8,20H2,(H,21,23);1H
InChIKeyVFPKICKSEOFUMJ-UHFFFAOYSA-N
XLogP3.11
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.78
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-chloroethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 89487154
4-(2-aminoethyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 89487520
4-(2-aminoethyl)-6-cyclopropyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71523478
(4S)-4-(2-aminoethyl)-6-(3-phenylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71522845
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
(4S)-4-(2-aminoethyl)-6-(3-chloro-4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride
CID 90373944
(4S)-4-(2-aminoethyl)-6-[4-(2-methylpropoxy)phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71522764
4-(2-aminoethyl)-6-[4-(morpholin-4-ylmethyl)phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 78097151
2-[4-(2-aminoethyl)phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;hydrochloride
CID 90374563
2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde
CID 89493907

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride?
The IUPAC name of 4-(2-aminoethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride (CID 90373947) is 4-(2-aminoethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride.
What is the SMILES notation for 4-(2-aminoethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride?
The canonical SMILES for 4-(2-aminoethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride is Cl.NCCC1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)cn21.
What is the InChIKey of 4-(2-aminoethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride?
The InChIKey is VFPKICKSEOFUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2.ClH/c17-16(18,19)24-13-3-1-2-10(6-13)11-7-14-15(23)21-8-12(4-5-20)22(14)9-11;/h1-3,6-7,9,12H,4-5,8,20H2,(H,21,23);1H.
What are the key properties of 4-(2-aminoethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride?
4-(2-aminoethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride has a molecular weight of 375.78 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride is sourced from PubChem (CID 90373947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).