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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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).