1-[2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]azepan-2-one

C22H28N4O2 — CID 56756584

IUPAC1-[2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]azepan-2-one
SMILESO=C(CN1CCCCCC1=O)N1CCC(c2[nH]ncc2-c2ccccc2)CC1
InChIInChI=1S/C22H28N4O2/c27-20-9-5-2-6-12-26(20)16-21(28)25-13-10-18(11-14-25)22-19(15-23-24-22)17-7-3-1-4-8-17/h1,3-4,7-8,15,18H,2,5-6,9-14,16H2,(H,23,24)
InChIKeyJASJNRWLAPDBIU-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.19
Rot. Bonds4

About 1-[2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]azepan-2-one

1-[2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]azepan-2-one (PubChem CID 56756584) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]azepan-2-one
PubChem CID56756584
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1-[2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]azepan-2-one
SMILESO=C(CN1CCCCCC1=O)N1CCC(c2[nH]ncc2-c2ccccc2)CC1
InChIInChI=1S/C22H28N4O2/c27-20-9-5-2-6-12-26(20)16-21(28)25-13-10-18(11-14-25)22-19(15-23-24-22)17-7-3-1-4-8-17/h1,3-4,7-8,15,18H,2,5-6,9-14,16H2,(H,23,24)
InChIKeyJASJNRWLAPDBIU-UHFFFAOYSA-N
XLogP3.19
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 56745004
1-[4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 56720943
1-[3-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one
CID 90649286
1-[2-(2-oxoazepan-1-yl)acetyl]-N-phenylpiperidine-4-carboxamide
CID 55408311
(2S)-2-hydroxy-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 95197316
1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 54878752
4-[[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid
CID 56741084
3-hydroxy-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 56747337
1-[2-[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 127247469
1-ethyl-4-(4-phenyl-1H-pyrazol-5-yl)piperidine
CID 70765763
(2,2-dimethyloxan-4-yl)-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 45210369
5-acetyl-6-methyl-3-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 56758939

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]azepan-2-one?
The IUPAC name of 1-[2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]azepan-2-one (CID 56756584) is 1-[2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]azepan-2-one is O=C(CN1CCCCCC1=O)N1CCC(c2[nH]ncc2-c2ccccc2)CC1.
What is the InChIKey of 1-[2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]azepan-2-one?
The InChIKey is JASJNRWLAPDBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c27-20-9-5-2-6-12-26(20)16-21(28)25-13-10-18(11-14-25)22-19(15-23-24-22)17-7-3-1-4-8-17/h1,3-4,7-8,15,18H,2,5-6,9-14,16H2,(H,23,24).
What are the key properties of 1-[2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]azepan-2-one?
1-[2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]azepan-2-one has a molecular weight of 380.49 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]azepan-2-one is sourced from PubChem (CID 56756584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).