1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione

C24H24N4O3 — CID 24995074

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione
SMILESCc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)ccc1-c1ccn[nH]1
InChIInChI=1S/C24H24N4O3/c1-16-14-19(8-9-20(16)21-10-11-25-26-21)22(29)24(31)28-13-12-27(15-17(28)2)23(30)18-6-4-3-5-7-18/h3-11,14,17H,12-13,15H2,1-2H3,(H,25,26)/t17-/m1/s1
InChIKeyLGIPWBSUBULJSL-QGZVFWFLSA-N
MW416.48 g/mol
LogP2.94
Rot. Bonds4

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione (PubChem CID 24995074) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione
PubChem CID24995074
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione
SMILESCc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)ccc1-c1ccn[nH]1
InChIInChI=1S/C24H24N4O3/c1-16-14-19(8-9-20(16)21-10-11-25-26-21)22(29)24(31)28-13-12-27(15-17(28)2)23(30)18-6-4-3-5-7-18/h3-11,14,17H,12-13,15H2,1-2H3,(H,25,26)/t17-/m1/s1
InChIKeyLGIPWBSUBULJSL-QGZVFWFLSA-N
XLogP2.94
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.94
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

6-(2-aminoethyl)-9-(1H-pyrazol-5-yl)benzo[h]isoquinolin-1(2H)-one
CID 15982356
1-(4-Fluorophenyl)-2-[4-(5-methyl-2H-pyrazole-3-carbonyl)-piperazin-1-yl]ethanone
CID 24811418
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione
CID 24994152
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-[2-chloro-4-(1H-pyrazol-3-yl)phenyl]ethane-1,2-dione
CID 24995078
1-(4-Benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione
CID 44191530
1-[2-amino-4-(1H-pyrazol-3-yl)phenyl]-2-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]ethane-1,2-dione
CID 44191579
6-(3-aminopropyl)-9-(1H-pyrazol-5-yl)benzo[h]isoquinolin-1(2H)-one
CID 44443521
N-isopropyl-3-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl}benzamide
CID 53317611
(3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]methanone
CID 122703588
2-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]benzamide
CID 129052051
3-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]benzamide
CID 129052097

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione (CID 24995074) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione is Cc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)ccc1-c1ccn[nH]1.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione?
The InChIKey is LGIPWBSUBULJSL-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-16-14-19(8-9-20(16)21-10-11-25-26-21)22(29)24(31)28-13-12-27(15-17(28)2)23(30)18-6-4-3-5-7-18/h3-11,14,17H,12-13,15H2,1-2H3,(H,25,26)/t17-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione has a molecular weight of 416.48 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 24995074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).