1-(4-acetylpiperazin-1-yl)-3-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propane-1,3-dione

C22H25ClN4O3 — CID 93143048

IUPAC1-(4-acetylpiperazin-1-yl)-3-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propane-1,3-dione
SMILESCC(=O)N1CCN(C(=O)CC(=O)N2CCn3cccc3[C@H]2c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H25ClN4O3/c1-16(28)24-8-10-26(11-9-24)20(29)15-21(30)27-13-12-25-7-3-6-19(25)22(27)17-4-2-5-18(23)14-17/h2-7,14,22H,8-13,15H2,1H3/t22-/m1/s1
InChIKeyFBKLAXBNOYFSLS-JOCHJYFZSA-N
MW428.92 g/mol
LogP2.15
Rot. Bonds3

About 1-(4-acetylpiperazin-1-yl)-3-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propane-1,3-dione

1-(4-acetylpiperazin-1-yl)-3-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propane-1,3-dione (PubChem CID 93143048) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-3-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propane-1,3-dione.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-3-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propane-1,3-dione
PubChem CID93143048
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC Name1-(4-acetylpiperazin-1-yl)-3-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propane-1,3-dione
SMILESCC(=O)N1CCN(C(=O)CC(=O)N2CCn3cccc3[C@H]2c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H25ClN4O3/c1-16(28)24-8-10-26(11-9-24)20(29)15-21(30)27-13-12-25-7-3-6-19(25)22(27)17-4-2-5-18(23)14-17/h2-7,14,22H,8-13,15H2,1H3/t22-/m1/s1
InChIKeyFBKLAXBNOYFSLS-JOCHJYFZSA-N
XLogP2.15
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propane-1,3-dione?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propane-1,3-dione (CID 93143048) is 1-(4-acetylpiperazin-1-yl)-3-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propane-1,3-dione.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-3-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propane-1,3-dione?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-3-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propane-1,3-dione is CC(=O)N1CCN(C(=O)CC(=O)N2CCn3cccc3[C@H]2c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-3-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propane-1,3-dione?
The InChIKey is FBKLAXBNOYFSLS-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-16(28)24-8-10-26(11-9-24)20(29)15-21(30)27-13-12-25-7-3-6-19(25)22(27)17-4-2-5-18(23)14-17/h2-7,14,22H,8-13,15H2,1H3/t22-/m1/s1.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-3-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propane-1,3-dione?
1-(4-acetylpiperazin-1-yl)-3-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propane-1,3-dione has a molecular weight of 428.92 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-3-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propane-1,3-dione is sourced from PubChem (CID 93143048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).