7-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-1-methylazepan-2-one

C14H21BrN4O — CID 126901389

IUPAC7-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-1-methylazepan-2-one
SMILESCN1C(=O)CCCCC1CN1CC(n2cc(Br)cn2)C1
InChIInChI=1S/C14H21BrN4O/c1-17-12(4-2-3-5-14(17)20)8-18-9-13(10-18)19-7-11(15)6-16-19/h6-7,12-13H,2-5,8-10H2,1H3
InChIKeyVZJGFURAIBGBLX-UHFFFAOYSA-N
MW341.25 g/mol
LogP1.90
Rot. Bonds3

About 7-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-1-methylazepan-2-one

7-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-1-methylazepan-2-one (PubChem CID 126901389) has the molecular formula C14H21BrN4O and a molecular weight of 341.25 g/mol. Its IUPAC name is 7-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-1-methylazepan-2-one.

Molecular Properties

Compound Name7-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-1-methylazepan-2-one
PubChem CID126901389
Molecular FormulaC14H21BrN4O
Molecular Weight341.25 g/mol
Exact Mass340.09
IUPAC Name7-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-1-methylazepan-2-one
SMILESCN1C(=O)CCCCC1CN1CC(n2cc(Br)cn2)C1
InChIInChI=1S/C14H21BrN4O/c1-17-12(4-2-3-5-14(17)20)8-18-9-13(10-18)19-7-11(15)6-16-19/h6-7,12-13H,2-5,8-10H2,1H3
InChIKeyVZJGFURAIBGBLX-UHFFFAOYSA-N
XLogP1.90
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(1-methyl-6-oxopiperidin-2-yl)methyl]azetidin-3-yl]pyrazole-4-carboxamide
CID 126901018
6-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-4-methylmorpholin-3-one
CID 126901516
1-[2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepan-2-one
CID 126947041
1-[2-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]ethyl]piperidine
CID 126901314
4-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]pyrrolidin-2-one
CID 126901528
4-(4-bromopyrazol-1-yl)-1-methylpiperidine
CID 59599418
1-[1-[1-(cyclopentylmethyl)azetidin-3-yl]pyrazol-4-yl]-3-methylimidazolidin-2-one
CID 126946275
2-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]cyclohexan-1-ol
CID 126901597
2-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-5-methylpyrazine
CID 126901418
14-(2-cyclohexylethyl)-1-methyl-azacyclotetradecan-2-one
CID 11727411
1-[3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-3-hydroxypyrrolidin-1-yl]ethanone
CID 126901592
[4-(4-bromopyrazol-1-yl)cyclohexyl]methanamine
CID 82380397

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-1-methylazepan-2-one?
The IUPAC name of 7-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-1-methylazepan-2-one (CID 126901389) is 7-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-1-methylazepan-2-one.
What is the SMILES notation for 7-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-1-methylazepan-2-one?
The canonical SMILES for 7-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-1-methylazepan-2-one is CN1C(=O)CCCCC1CN1CC(n2cc(Br)cn2)C1.
What is the InChIKey of 7-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-1-methylazepan-2-one?
The InChIKey is VZJGFURAIBGBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O/c1-17-12(4-2-3-5-14(17)20)8-18-9-13(10-18)19-7-11(15)6-16-19/h6-7,12-13H,2-5,8-10H2,1H3.
What are the key properties of 7-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-1-methylazepan-2-one?
7-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-1-methylazepan-2-one has a molecular weight of 341.25 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-1-methylazepan-2-one is sourced from PubChem (CID 126901389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).