1-[3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl]azepan-2-one

C17H26N4O2 — CID 56739117

IUPAC1-[3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl]azepan-2-one
SMILESO=C1CCCCCN1CCC(=O)N1CCCC(c2ccn[nH]2)C1
InChIInChI=1S/C17H26N4O2/c22-16-6-2-1-3-10-20(16)12-8-17(23)21-11-4-5-14(13-21)15-7-9-18-19-15/h7,9,14H,1-6,8,10-13H2,(H,18,19)
InChIKeyJZQKZKNYIUPLAQ-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.91
Rot. Bonds4

About 1-[3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl]azepan-2-one

1-[3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl]azepan-2-one (PubChem CID 56739117) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl]azepan-2-one
PubChem CID56739117
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name1-[3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl]azepan-2-one
SMILESO=C1CCCCCN1CCC(=O)N1CCCC(c2ccn[nH]2)C1
InChIInChI=1S/C17H26N4O2/c22-16-6-2-1-3-10-20(16)12-8-17(23)21-11-4-5-14(13-21)15-7-9-18-19-15/h7,9,14H,1-6,8,10-13H2,(H,18,19)
InChIKeyJZQKZKNYIUPLAQ-UHFFFAOYSA-N
XLogP1.91
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

US10030012, Example 6
CID 78318738
tert-butyl 3-(1H-pyrazol-3-yl)piperidine-1-carboxylate
CID 63787659
1-[2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]pyrrolidin-2-one
CID 51104533
1-{2-[3-(1H-Pyrazol-3-YL)piperidin-1-YL]ethyl}pyrrolidin-2-one
CID 72153927
cyclobutyl-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 73439424
2-methyl-1-[4-methyl-4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 73440518
1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 110256008
1-[4-oxo-4-[3-(1H-pyrazol-5-yl)piperidin-1-yl]butyl]pyrrolidin-2-one
CID 110270976
1-[4-methyl-4-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 118740133
3-(azepan-1-yl)-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 118741487
3-(1H-pyrazol-5-yl)piperidine-2,6-dione
CID 178298353
6-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyridazin-3(2H)-one
CID 56751744

Frequently Asked Questions

What is the IUPAC name of 1-[3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl]azepan-2-one?
The IUPAC name of 1-[3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl]azepan-2-one (CID 56739117) is 1-[3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl]azepan-2-one.
What is the SMILES notation for 1-[3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl]azepan-2-one?
The canonical SMILES for 1-[3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl]azepan-2-one is O=C1CCCCCN1CCC(=O)N1CCCC(c2ccn[nH]2)C1.
What is the InChIKey of 1-[3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl]azepan-2-one?
The InChIKey is JZQKZKNYIUPLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c22-16-6-2-1-3-10-20(16)12-8-17(23)21-11-4-5-14(13-21)15-7-9-18-19-15/h7,9,14H,1-6,8,10-13H2,(H,18,19).
What are the key properties of 1-[3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl]azepan-2-one?
1-[3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl]azepan-2-one has a molecular weight of 318.42 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl]azepan-2-one is sourced from PubChem (CID 56739117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).