1-[3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone

C16H24N4O2 — CID 110246532

IUPAC1-[3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCC(C(=O)N2CCCCCC2)C1
InChIInChI=1S/C16H24N4O2/c21-15(13-20-10-5-7-17-20)19-11-6-14(12-19)16(22)18-8-3-1-2-4-9-18/h5,7,10,14H,1-4,6,8-9,11-13H2
InChIKeyREGRIPAWIQRAJP-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.13
Rot. Bonds3

About 1-[3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone

1-[3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone (PubChem CID 110246532) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
PubChem CID110246532
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name1-[3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCC(C(=O)N2CCCCCC2)C1
InChIInChI=1S/C16H24N4O2/c21-15(13-20-10-5-7-17-20)19-11-6-14(12-19)16(22)18-8-3-1-2-4-9-18/h5,7,10,14H,1-4,6,8-9,11-13H2
InChIKeyREGRIPAWIQRAJP-UHFFFAOYSA-N
XLogP1.13
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-aminopiperidin-1-yl)-2-pyrazol-1-ylethanone;dihydrochloride
CID 119380216
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 62349582
1-(2-pyrazol-1-ylacetyl)piperidine-4-carbohydrazide
CID 63573929
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 63263322
1-(4-amino-3-methylpiperidin-1-yl)-2-pyrazol-1-ylethanone;dihydrochloride
CID 119592480
1-(3-hydroxyazetidin-1-yl)-2-pyrazol-1-ylethanone
CID 63106745
1-[3-(4-chlorophenyl)piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 118765182
cyclobutyl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90495103
2-pyrazol-1-yl-1-[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone
CID 124968736
1-[(3S)-3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 92633517
1-piperazin-1-yl-2-pyrazol-1-ylethanone
CID 23070038
1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one
CID 176931568

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone (CID 110246532) is 1-[3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone is O=C(Cn1cccn1)N1CCC(C(=O)N2CCCCCC2)C1.
What is the InChIKey of 1-[3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone?
The InChIKey is REGRIPAWIQRAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c21-15(13-20-10-5-7-17-20)19-11-6-14(12-19)16(22)18-8-3-1-2-4-9-18/h5,7,10,14H,1-4,6,8-9,11-13H2.
What are the key properties of 1-[3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone?
1-[3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone has a molecular weight of 304.39 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 110246532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).