2-[4-[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone

C21H26ClN5O2 — CID 24643673

IUPAC2-[4-[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCN(C(=O)c2cn[nH]c2-c2ccc(Cl)cc2)CC1)N1CCCCC1
InChIInChI=1S/C21H26ClN5O2/c22-17-6-4-16(5-7-17)20-18(14-23-24-20)21(29)27-12-10-25(11-13-27)15-19(28)26-8-2-1-3-9-26/h4-7,14H,1-3,8-13,15H2,(H,23,24)
InChIKeyJKROZXWGTYYUGS-UHFFFAOYSA-N
MW415.93 g/mol
LogP2.50
Rot. Bonds4

About 2-[4-[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone

2-[4-[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 24643673) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is 2-[4-[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
PubChem CID24643673
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC Name2-[4-[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCN(C(=O)c2cn[nH]c2-c2ccc(Cl)cc2)CC1)N1CCCCC1
InChIInChI=1S/C21H26ClN5O2/c22-17-6-4-16(5-7-17)20-18(14-23-24-20)21(29)27-12-10-25(11-13-27)15-19(28)26-8-2-1-3-9-26/h4-7,14H,1-3,8-13,15H2,(H,23,24)
InChIKeyJKROZXWGTYYUGS-UHFFFAOYSA-N
XLogP2.50
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-piperidin-1-ylmethanone
CID 17424319
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-morpholin-4-ylmethanone
CID 25341652
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone
CID 16596749
(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone
CID 71824930
1-piperidin-1-yl-2-[4-[4-(1H-pyrazol-5-yl)benzoyl]piperazin-1-yl]ethanone
CID 72935900
(2,3-dichlorophenyl)-[4-(5-phenyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]methanone
CID 55869721
2-[4-(2-iodobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543126
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 24682732
2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543785
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone
CID 55497025
2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 134025169
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 24610082

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone (CID 24643673) is 2-[4-[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone is O=C(CN1CCN(C(=O)c2cn[nH]c2-c2ccc(Cl)cc2)CC1)N1CCCCC1.
What is the InChIKey of 2-[4-[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is JKROZXWGTYYUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O2/c22-17-6-4-16(5-7-17)20-18(14-23-24-20)21(29)27-12-10-25(11-13-27)15-19(28)26-8-2-1-3-9-26/h4-7,14H,1-3,8-13,15H2,(H,23,24).
What are the key properties of 2-[4-[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
2-[4-[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 415.93 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 24643673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).