1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione

C22H23N5O2 — CID 51260305

IUPAC1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H23N5O2/c1-16-20(17(2)27(24-16)18-8-4-3-5-9-18)21(28)22(29)26-14-12-25(13-15-26)19-10-6-7-11-23-19/h3-11H,12-15H2,1-2H3
InChIKeyZXQAOVGUZKPOAL-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.42
Rot. Bonds4

About 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione

1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 51260305) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
PubChem CID51260305
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H23N5O2/c1-16-20(17(2)27(24-16)18-8-4-3-5-9-18)21(28)22(29)26-14-12-25(13-15-26)19-10-6-7-11-23-19/h3-11H,12-15H2,1-2H3
InChIKeyZXQAOVGUZKPOAL-UHFFFAOYSA-N
XLogP2.42
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione with MolForge

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Related Compounds

[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 60593051
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 27027912
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-4-pyridin-2-ylpiperazine
CID 19682926
1-(4-acetylpiperazin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108508501
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221044
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione
CID 27661508
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]ethane-1,2-dione
CID 86958295
(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 56814101
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 10094128
3-methyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-phenylpyrazolo[4,5-c]pyridin-4-one
CID 46396103
N-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]piperidin-4-yl]-3-phenylpropanamide
CID 55692259
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 55705512

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione (CID 51260305) is 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione is Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is ZXQAOVGUZKPOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-16-20(17(2)27(24-16)18-8-4-3-5-9-18)21(28)22(29)26-14-12-25(13-15-26)19-10-6-7-11-23-19/h3-11H,12-15H2,1-2H3.
What are the key properties of 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione?
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 389.46 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 51260305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).