1-[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione

C22H26ClN5O3 — CID 52654373

IUPAC1-[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESCCc1c(C(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C22H26ClN5O3/c1-2-19-18(15-24-28(19)17-7-5-6-16(23)14-17)20(29)26-10-12-27(13-11-26)22(31)21(30)25-8-3-4-9-25/h5-7,14-15H,2-4,8-13H2,1H3
InChIKeyBSDNYDUCPREWJS-UHFFFAOYSA-N
MW443.94 g/mol
LogP1.99
Rot. Bonds3

About 1-[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione

1-[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione (PubChem CID 52654373) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is 1-[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
PubChem CID52654373
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Name1-[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESCCc1c(C(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C22H26ClN5O3/c1-2-19-18(15-24-28(19)17-7-5-6-16(23)14-17)20(29)26-10-12-27(13-11-26)22(31)21(30)25-8-3-4-9-25/h5-7,14-15H,2-4,8-13H2,1H3
InChIKeyBSDNYDUCPREWJS-UHFFFAOYSA-N
XLogP1.99
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 31853159
[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 55596430
[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 38908946
1-(3-chlorophenyl)-5-ethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazole-4-carboxamide
CID 46589414
[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56533804
[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119487791
4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide
CID 55599229
6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175288
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone
CID 120814267
[4-(3-chlorophenyl)piperazin-1-yl]-(5-ethyl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 55650522
1-(3-chlorophenyl)-5-ethyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrazole-4-carboxamide
CID 32953030
1-(3-chlorophenyl)-N-cyclopropyl-5-ethylpyrazole-4-carboxamide
CID 31900860

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The IUPAC name of 1-[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione (CID 52654373) is 1-[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The canonical SMILES for 1-[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione is CCc1c(C(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)cnn1-c1cccc(Cl)c1.
What is the InChIKey of 1-[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The InChIKey is BSDNYDUCPREWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-2-19-18(15-24-28(19)17-7-5-6-16(23)14-17)20(29)26-10-12-27(13-11-26)22(31)21(30)25-8-3-4-9-25/h5-7,14-15H,2-4,8-13H2,1H3.
What are the key properties of 1-[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
1-[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione has a molecular weight of 443.94 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione is sourced from PubChem (CID 52654373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).