1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione

C23H22N4O3 — CID 24994152

IUPAC1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C23H22N4O3/c1-16-15-26(22(29)19-5-3-2-4-6-19)13-14-27(16)23(30)21(28)18-9-7-17(8-10-18)20-11-12-24-25-20/h2-12,16H,13-15H2,1H3,(H,24,25)
InChIKeyYHCUSMSGRLBFDU-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.63
Rot. Bonds4

About 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione (PubChem CID 24994152) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione
PubChem CID24994152
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C23H22N4O3/c1-16-15-26(22(29)19-5-3-2-4-6-19)13-14-27(16)23(30)21(28)18-9-7-17(8-10-18)20-11-12-24-25-20/h2-12,16H,13-15H2,1H3,(H,24,25)
InChIKeyYHCUSMSGRLBFDU-UHFFFAOYSA-N
XLogP2.63
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Kw-2449
CID 11427553
phenyl(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methanone
CID 17582198
CID 155557232
CID 155557232
4-phenyl-N-[4-[propyl(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)amino]butyl]benzamide
CID 52937776
4-phenyl-N-[4-[propyl-[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]butyl]benzamide
CID 52937876
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(1H-indazol-3-yl)ethane-1,2-dione
CID 6481410
2-[4-(4-Chloro-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24811298
1-(4-Fluorophenyl)-2-[4-(5-methyl-2H-pyrazole-3-carbonyl)-piperazin-1-yl]ethanone
CID 24811418
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[2-fluoro-4-(1H-pyrazol-3-yl)phenyl]ethane-1,2-dione
CID 24995073
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-3-yl)phenyl]ethane-1,2-dione
CID 24995074
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1H-pyrazol-5-yl)-3-pyridinyl]ethane-1,2-dione
CID 24995075
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-3-yl)phenyl]ethane-1,2-dione
CID 24995078

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione (CID 24994152) is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione is CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione?
The InChIKey is YHCUSMSGRLBFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-16-15-26(22(29)19-5-3-2-4-6-19)13-14-27(16)23(30)21(28)18-9-7-17(8-10-18)20-11-12-24-25-20/h2-12,16H,13-15H2,1H3,(H,24,25).
What are the key properties of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione?
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione has a molecular weight of 402.45 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 24994152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).