1-[(3S)-3-[4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one

C18H28N4O2 — CID 95980745

IUPAC1-[(3S)-3-[4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC[C@H](C(=O)N2CCC(c3cn[nH]c3)CC2)C1
InChIInChI=1S/C18H28N4O2/c1-2-4-17(23)22-8-3-5-15(13-22)18(24)21-9-6-14(7-10-21)16-11-19-20-12-16/h11-12,14-15H,2-10,13H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyFKCSOUDSIQOIIW-HNNXBMFYSA-N
MW332.45 g/mol
LogP2.15
Rot. Bonds4

About 1-[(3S)-3-[4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one

1-[(3S)-3-[4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one (PubChem CID 95980745) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one
PubChem CID95980745
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-[(3S)-3-[4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC[C@H](C(=O)N2CCC(c3cn[nH]c3)CC2)C1
InChIInChI=1S/C18H28N4O2/c1-2-4-17(23)22-8-3-5-15(13-22)18(24)21-9-6-14(7-10-21)16-11-19-20-12-16/h11-12,14-15H,2-10,13H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyFKCSOUDSIQOIIW-HNNXBMFYSA-N
XLogP2.15
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[4-(aminomethyl)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 119423719
1-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 120997252
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone
CID 95154601
4-(1-butanoylpiperidine-3-carbonyl)morpholine-2-carboxamide
CID 49416925
N-methyl-N-[2-oxo-2-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]ethyl]methanesulfonamide
CID 97061042
1-[3-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 119492016
1-[3-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperazine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 86890817
(3S)-3-(4-methylpiperidine-1-carbonyl)-N-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 52858730
1-[3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55955082
1-butanoyl-N-(1H-pyrazol-4-yl)piperidine-4-carboxamide
CID 87033981
cyclopentyl-[4-[4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone
CID 169094718
(2S)-1-(1-butanoylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119365358

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[(3S)-3-[4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one (CID 95980745) is 1-[(3S)-3-[4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[(3S)-3-[4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[(3S)-3-[4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC[C@H](C(=O)N2CCC(c3cn[nH]c3)CC2)C1.
What is the InChIKey of 1-[(3S)-3-[4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one?
The InChIKey is FKCSOUDSIQOIIW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-2-4-17(23)22-8-3-5-15(13-22)18(24)21-9-6-14(7-10-21)16-11-19-20-12-16/h11-12,14-15H,2-10,13H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one?
1-[(3S)-3-[4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one has a molecular weight of 332.45 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 95980745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).