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

C23H21ClN4O3 — CID 24995078

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2ccn[nH]2)cc1Cl
InChIInChI=1S/C23H21ClN4O3/c1-15-14-27(22(30)16-5-3-2-4-6-16)11-12-28(15)23(31)21(29)18-8-7-17(13-19(18)24)20-9-10-25-26-20/h2-10,13,15H,11-12,14H2,1H3,(H,25,26)/t15-/m1/s1
InChIKeyDWXVVVSDZGJDAL-OAHLLOKOSA-N
MW436.90 g/mol
LogP3.29
Rot. Bonds4

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

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione (PubChem CID 24995078) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione
PubChem CID24995078
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2ccn[nH]2)cc1Cl
InChIInChI=1S/C23H21ClN4O3/c1-15-14-27(22(30)16-5-3-2-4-6-16)11-12-28(15)23(31)21(29)18-8-7-17(13-19(18)24)20-9-10-25-26-20/h2-10,13,15H,11-12,14H2,1H3,(H,25,26)/t15-/m1/s1
InChIKeyDWXVVVSDZGJDAL-OAHLLOKOSA-N
XLogP3.29
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.29
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

N-[1-amino-6-methyl-2-oxo-5-(1H-pyrazol-5-yl)-1,2-dihydro-3-pyridinyl]-4-chlorobenzenecarboxamide
CID 1475595
2-[4-(4-Chloro-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24811298
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-[3-methyl-4-(1H-pyrazol-3-yl)phenyl]ethane-1,2-dione
CID 24995074
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
N-(4-chlorophenyl)-1-[3-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxamide
CID 121317991
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(2-chlorophenyl)methyl]-1H-pyrazole-5-carboxamide
CID 3221280
(3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl)(4-ethylpiperazin-1-yl)methanone
CID 24178135
5-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
CID 44451615
N-[1-[[1-(4-chlorophenyl)cyclohexyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;hydrochloride
CID 44522203
4-chloro-N-[1-[[1-(4-methylphenyl)cyclohexyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 44522214

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione (CID 24995078) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-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-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2ccn[nH]2)cc1Cl.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione?
The InChIKey is DWXVVVSDZGJDAL-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-15-14-27(22(30)16-5-3-2-4-6-16)11-12-28(15)23(31)21(29)18-8-7-17(13-19(18)24)20-9-10-25-26-20/h2-10,13,15H,11-12,14H2,1H3,(H,25,26)/t15-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione has a molecular weight of 436.90 g/mol, XLogP of 3.29, 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-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 24995078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).