3-[3-oxo-3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-2H-phthalazine-1,4-dione

C24H22N4O3 — CID 47022598

IUPAC3-[3-oxo-3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-2H-phthalazine-1,4-dione
SMILESO=C(CCn1[nH]c(=O)c2ccccc2c1=O)N1CCn2cccc2C1c1ccccc1
InChIInChI=1S/C24H22N4O3/c29-21(12-14-28-24(31)19-10-5-4-9-18(19)23(30)25-28)27-16-15-26-13-6-11-20(26)22(27)17-7-2-1-3-8-17/h1-11,13,22H,12,14-16H2,(H,25,30)
InChIKeyVEMBJSFRMHIFMX-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.51
Rot. Bonds4

About 3-[3-oxo-3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-2H-phthalazine-1,4-dione

3-[3-oxo-3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-2H-phthalazine-1,4-dione (PubChem CID 47022598) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-[3-oxo-3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-[3-oxo-3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-2H-phthalazine-1,4-dione
PubChem CID47022598
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name3-[3-oxo-3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-2H-phthalazine-1,4-dione
SMILESO=C(CCn1[nH]c(=O)c2ccccc2c1=O)N1CCn2cccc2C1c1ccccc1
InChIInChI=1S/C24H22N4O3/c29-21(12-14-28-24(31)19-10-5-4-9-18(19)23(30)25-28)27-16-15-26-13-6-11-20(26)22(27)17-7-2-1-3-8-17/h1-11,13,22H,12,14-16H2,(H,25,30)
InChIKeyVEMBJSFRMHIFMX-UHFFFAOYSA-N
XLogP2.51
TPSA80.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 110647019
3-[3-oxo-3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]pyrimidin-4-one
CID 146128915
6-bromo-3-[3-oxo-3-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propyl]quinazolin-4-one
CID 51935867
3-[3-[(2R)-2-methylpiperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
CID 32747148
1-methyl-3-[4-oxo-4-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butyl]imidazolidine-2,4-dione
CID 134054478
3-methyl-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 4136305
1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-phenylmethoxyethanone
CID 134054456
1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(5-phenylfuran-2-yl)propan-1-one
CID 42947726
2-(ethylamino)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone
CID 42797975
3-(3-methylphenyl)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one
CID 134054526
3-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1H-pyridin-2-one
CID 94813645
4-oxo-N-[2-oxo-2-[(1R)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1H-quinoline-3-carboxamide
CID 95581953

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-2H-phthalazine-1,4-dione?
The IUPAC name of 3-[3-oxo-3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-2H-phthalazine-1,4-dione (CID 47022598) is 3-[3-oxo-3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-[3-oxo-3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-[3-oxo-3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-2H-phthalazine-1,4-dione is O=C(CCn1[nH]c(=O)c2ccccc2c1=O)N1CCn2cccc2C1c1ccccc1.
What is the InChIKey of 3-[3-oxo-3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-2H-phthalazine-1,4-dione?
The InChIKey is VEMBJSFRMHIFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c29-21(12-14-28-24(31)19-10-5-4-9-18(19)23(30)25-28)27-16-15-26-13-6-11-20(26)22(27)17-7-2-1-3-8-17/h1-11,13,22H,12,14-16H2,(H,25,30).
What are the key properties of 3-[3-oxo-3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-2H-phthalazine-1,4-dione?
3-[3-oxo-3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-2H-phthalazine-1,4-dione has a molecular weight of 414.47 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 47022598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).