1-(azepan-1-yl)-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone

C16H26N4O — CID 126426759

IUPAC1-(azepan-1-yl)-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone
SMILESO=C(Cn1nccc1[C@H]1CCCNC1)N1CCCCCC1
InChIInChI=1S/C16H26N4O/c21-16(19-10-3-1-2-4-11-19)13-20-15(7-9-18-20)14-6-5-8-17-12-14/h7,9,14,17H,1-6,8,10-13H2/t14-/m0/s1
InChIKeyBLRKUAINFIGIIF-AWEZNQCLSA-N
MW290.41 g/mol
LogP1.75
Rot. Bonds3

About 1-(azepan-1-yl)-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone

1-(azepan-1-yl)-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone (PubChem CID 126426759) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone
PubChem CID126426759
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name1-(azepan-1-yl)-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone
SMILESO=C(Cn1nccc1[C@H]1CCCNC1)N1CCCCCC1
InChIInChI=1S/C16H26N4O/c21-16(19-10-3-1-2-4-11-19)13-20-15(7-9-18-20)14-6-5-8-17-12-14/h7,9,14,17H,1-6,8,10-13H2/t14-/m0/s1
InChIKeyBLRKUAINFIGIIF-AWEZNQCLSA-N
XLogP1.75
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azocan-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride
CID 154903731
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
1-(4-benzylpiperidin-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride
CID 154903726
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-phenylmethoxypiperidin-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride
CID 154906009
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-[(3S)-piperidin-3-yl]pyrazol-1-yl]-1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
CID 126453998
N-(2-piperidin-1-ylethyl)-2-(5-piperidin-3-ylpyrazol-1-yl)acetamide
CID 119074986
N-benzyl-N-ethyl-2-(5-piperidin-3-ylpyrazol-1-yl)acetamide
CID 119069345
3-(2-benzylpyrazol-3-yl)piperidine
CID 83392632
2-[5-[(3R)-piperidin-3-yl]pyrazol-1-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 126443982

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone (CID 126426759) is 1-(azepan-1-yl)-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone is O=C(Cn1nccc1[C@H]1CCCNC1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone?
The InChIKey is BLRKUAINFIGIIF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26N4O/c21-16(19-10-3-1-2-4-11-19)13-20-15(7-9-18-20)14-6-5-8-17-12-14/h7,9,14,17H,1-6,8,10-13H2/t14-/m0/s1.
What are the key properties of 1-(azepan-1-yl)-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone?
1-(azepan-1-yl)-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone has a molecular weight of 290.41 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone is sourced from PubChem (CID 126426759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).