1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone

C21H28ClN5O — CID 90495308

IUPAC1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCC(Cn2cccn2)CC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H28ClN5O/c22-19-2-4-20(5-3-19)25-12-14-26(15-13-25)21(28)17-24-10-6-18(7-11-24)16-27-9-1-8-23-27/h1-5,8-9,18H,6-7,10-17H2
InChIKeyRATKGJNZYFLGLL-UHFFFAOYSA-N
MW401.94 g/mol
LogP2.60
Rot. Bonds5

About 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone

1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 90495308) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID90495308
Molecular FormulaC21H28ClN5O
Molecular Weight401.94 g/mol
Exact Mass401.20
IUPAC Name1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCC(Cn2cccn2)CC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H28ClN5O/c22-19-2-4-20(5-3-19)25-12-14-26(15-13-25)21(28)17-24-10-6-18(7-11-24)16-27-9-1-8-23-27/h1-5,8-9,18H,6-7,10-17H2
InChIKeyRATKGJNZYFLGLL-UHFFFAOYSA-N
XLogP2.60
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 90494024
1,2-bis[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 122195196
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 90495503
ethyl 2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetate
CID 90495334
ethyl 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate
CID 46056192
N-(3-chloro-4-fluorophenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 90495307
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]ethanone
CID 71793810
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 92612922
2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 92633834
1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 72933941
N,N-di(propan-2-yl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 90495302
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 34160717

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone (CID 90495308) is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone is O=C(CN1CCC(Cn2cccn2)CC1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is RATKGJNZYFLGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O/c22-19-2-4-20(5-3-19)25-12-14-26(15-13-25)21(28)17-24-10-6-18(7-11-24)16-27-9-1-8-23-27/h1-5,8-9,18H,6-7,10-17H2.
What are the key properties of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 401.94 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 90495308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).