2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone

C21H35N5O — CID 126453918

IUPAC2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone
SMILESO=C(Cn1nccc1[C@H]1CCCNC1)N1CCC(CCN2CCCC2)CC1
InChIInChI=1S/C21H35N5O/c27-21(17-26-20(5-10-23-26)19-4-3-9-22-16-19)25-14-7-18(8-15-25)6-13-24-11-1-2-12-24/h5,10,18-19,22H,1-4,6-9,11-17H2/t19-/m0/s1
InChIKeyPTKZLSBJFZMMOP-IBGZPJMESA-N
MW373.55 g/mol
LogP2.07
Rot. Bonds6

About 2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone

2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone (PubChem CID 126453918) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is 2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone
PubChem CID126453918
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC Name2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone
SMILESO=C(Cn1nccc1[C@H]1CCCNC1)N1CCC(CCN2CCCC2)CC1
InChIInChI=1S/C21H35N5O/c27-21(17-26-20(5-10-23-26)19-4-3-9-22-16-19)25-14-7-18(8-15-25)6-13-24-11-1-2-12-24/h5,10,18-19,22H,1-4,6-9,11-17H2/t19-/m0/s1
InChIKeyPTKZLSBJFZMMOP-IBGZPJMESA-N
XLogP2.07
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azepan-1-yl)-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone
CID 126426759
1-(azocan-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride
CID 154903731
1-(4-benzylpiperidin-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride
CID 154903726
2-[5-[(3R)-piperidin-3-yl]pyrazol-1-yl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 126448053
N-(2-piperidin-1-ylethyl)-2-(5-piperidin-3-ylpyrazol-1-yl)acetamide
CID 119074986
1-(4-phenylmethoxypiperidin-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride
CID 154906009
2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]-1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
CID 126453998
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
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone
CID 126428052
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[5-[(3R)-piperidin-3-yl]pyrazol-1-yl]acetamide
CID 126430454
N-benzyl-N-ethyl-2-(5-piperidin-3-ylpyrazol-1-yl)acetamide
CID 119069345
N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-2-(5-piperidin-3-ylpyrazol-1-yl)acetamide;hydrochloride
CID 154903889

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone (CID 126453918) is 2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone is O=C(Cn1nccc1[C@H]1CCCNC1)N1CCC(CCN2CCCC2)CC1.
What is the InChIKey of 2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone?
The InChIKey is PTKZLSBJFZMMOP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H35N5O/c27-21(17-26-20(5-10-23-26)19-4-3-9-22-16-19)25-14-7-18(8-15-25)6-13-24-11-1-2-12-24/h5,10,18-19,22H,1-4,6-9,11-17H2/t19-/m0/s1.
What are the key properties of 2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone?
2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone has a molecular weight of 373.55 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 126453918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).