1-(4-phenylmethoxypiperidin-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride

C22H31ClN4O2 — CID 154906009

IUPAC1-(4-phenylmethoxypiperidin-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride
SMILESCl.O=C(Cn1nccc1C1CCCNC1)N1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C22H30N4O2.ClH/c27-22(16-26-21(8-12-24-26)19-7-4-11-23-15-19)25-13-9-20(10-14-25)28-17-18-5-2-1-3-6-18;/h1-3,5-6,8,12,19-20,23H,4,7,9-11,13-17H2;1H
InChIKeyTYOWVGXHCYXFLW-UHFFFAOYSA-N
MW418.97 g/mol
LogP2.98
Rot. Bonds6

About 1-(4-phenylmethoxypiperidin-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride

1-(4-phenylmethoxypiperidin-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride (PubChem CID 154906009) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 g/mol. Its IUPAC name is 1-(4-phenylmethoxypiperidin-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(4-phenylmethoxypiperidin-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride
PubChem CID154906009
Molecular FormulaC22H31ClN4O2
Molecular Weight418.97 g/mol
Exact Mass418.21
IUPAC Name1-(4-phenylmethoxypiperidin-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride
SMILESCl.O=C(Cn1nccc1C1CCCNC1)N1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C22H30N4O2.ClH/c27-22(16-26-21(8-12-24-26)19-7-4-11-23-15-19)25-13-9-20(10-14-25)28-17-18-5-2-1-3-6-18;/h1-3,5-6,8,12,19-20,23H,4,7,9-11,13-17H2;1H
InChIKeyTYOWVGXHCYXFLW-UHFFFAOYSA-N
XLogP2.98
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]-1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
CID 126453998
1-(4-benzylpiperidin-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride
CID 154903726
1-(azocan-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride
CID 154903731
1-(azepan-1-yl)-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone
CID 126426759
2-[5-[(3R)-piperidin-3-yl]pyrazol-1-yl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 126448053
2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone
CID 126453918
3-(2-benzylpyrazol-3-yl)piperidine
CID 83392632
N-benzyl-N-ethyl-2-(5-piperidin-3-ylpyrazol-1-yl)acetamide
CID 119069345
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone
CID 126428052
1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-[5-[(3R)-piperidin-3-yl]pyrazol-1-yl]ethanone
CID 126429636
2-(5-piperidin-3-ylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide;dihydrochloride
CID 154905968
2-(4-hydroxyphenyl)-1-(4-phenylmethoxypiperidin-1-yl)ethanone
CID 78828531

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylmethoxypiperidin-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride?
The IUPAC name of 1-(4-phenylmethoxypiperidin-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride (CID 154906009) is 1-(4-phenylmethoxypiperidin-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-(4-phenylmethoxypiperidin-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride?
The canonical SMILES for 1-(4-phenylmethoxypiperidin-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride is Cl.O=C(Cn1nccc1C1CCCNC1)N1CCC(OCc2ccccc2)CC1.
What is the InChIKey of 1-(4-phenylmethoxypiperidin-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride?
The InChIKey is TYOWVGXHCYXFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.ClH/c27-22(16-26-21(8-12-24-26)19-7-4-11-23-15-19)25-13-9-20(10-14-25)28-17-18-5-2-1-3-6-18;/h1-3,5-6,8,12,19-20,23H,4,7,9-11,13-17H2;1H.
What are the key properties of 1-(4-phenylmethoxypiperidin-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride?
1-(4-phenylmethoxypiperidin-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride has a molecular weight of 418.97 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylmethoxypiperidin-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 154906009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).