1-[2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepan-2-one

C15H23BrN4O — CID 126947041

IUPAC1-[2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepan-2-one
SMILESO=C1CCCCCN1CCN1CCC(n2cc(Br)cn2)C1
InChIInChI=1S/C15H23BrN4O/c16-13-10-17-20(11-13)14-5-7-18(12-14)8-9-19-6-3-1-2-4-15(19)21/h10-11,14H,1-9,12H2
InChIKeyVIACXSDNGUFNKA-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.30
Rot. Bonds4

About 1-[2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepan-2-one

1-[2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepan-2-one (PubChem CID 126947041) has the molecular formula C15H23BrN4O and a molecular weight of 355.28 g/mol. Its IUPAC name is 1-[2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepan-2-one
PubChem CID126947041
Molecular FormulaC15H23BrN4O
Molecular Weight355.28 g/mol
Exact Mass354.11
IUPAC Name1-[2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepan-2-one
SMILESO=C1CCCCCN1CCN1CCC(n2cc(Br)cn2)C1
InChIInChI=1S/C15H23BrN4O/c16-13-10-17-20(11-13)14-5-7-18(12-14)8-9-19-6-3-1-2-4-15(19)21/h10-11,14H,1-9,12H2
InChIKeyVIACXSDNGUFNKA-UHFFFAOYSA-N
XLogP2.30
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]ethyl]piperidine
CID 126901314
1-[2-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepane
CID 126947336
7-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-1-methylazepan-2-one
CID 126901389
4-[2-[3-[4-(3-methyl-2-oxoimidazolidin-1-yl)pyrazol-1-yl]pyrrolidin-1-yl]ethyl]-1,4-oxazepan-5-one
CID 126948772
3-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 126947130
3-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole
CID 126947027
1-[1-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrrolidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one
CID 126948429
6-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-4-methylmorpholin-3-one
CID 126901516
4-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-1,2-thiazole
CID 126947018
4-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 126947072
2-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]cyclohexan-1-ol
CID 126901597
4-(4-bromopyrazol-1-yl)-1-methylpiperidine
CID 59599418

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepan-2-one?
The IUPAC name of 1-[2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepan-2-one (CID 126947041) is 1-[2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepan-2-one is O=C1CCCCCN1CCN1CCC(n2cc(Br)cn2)C1.
What is the InChIKey of 1-[2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepan-2-one?
The InChIKey is VIACXSDNGUFNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O/c16-13-10-17-20(11-13)14-5-7-18(12-14)8-9-19-6-3-1-2-4-15(19)21/h10-11,14H,1-9,12H2.
What are the key properties of 1-[2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepan-2-one?
1-[2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepan-2-one has a molecular weight of 355.28 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepan-2-one is sourced from PubChem (CID 126947041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).