5-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole

C17H22BrN3 — CID 79460828

IUPAC5-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole
SMILESCCc1cc(CC2(c3cccc(Br)c3)CNC2)n(CC)n1
InChIInChI=1S/C17H22BrN3/c1-3-15-9-16(21(4-2)20-15)10-17(11-19-12-17)13-6-5-7-14(18)8-13/h5-9,19H,3-4,10-12H2,1-2H3
InChIKeyZPQJLLHRRWTXQL-UHFFFAOYSA-N
MW348.29 g/mol
LogP3.31
Rot. Bonds5

About 5-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole

5-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole (PubChem CID 79460828) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is 5-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole.

Molecular Properties

Compound Name5-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole
PubChem CID79460828
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC Name5-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole
SMILESCCc1cc(CC2(c3cccc(Br)c3)CNC2)n(CC)n1
InChIInChI=1S/C17H22BrN3/c1-3-15-9-16(21(4-2)20-15)10-17(11-19-12-17)13-6-5-7-14(18)8-13/h5-9,19H,3-4,10-12H2,1-2H3
InChIKeyZPQJLLHRRWTXQL-UHFFFAOYSA-N
XLogP3.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole?
The IUPAC name of 5-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole (CID 79460828) is 5-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole.
What is the SMILES notation for 5-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole?
The canonical SMILES for 5-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole is CCc1cc(CC2(c3cccc(Br)c3)CNC2)n(CC)n1.
What is the InChIKey of 5-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole?
The InChIKey is ZPQJLLHRRWTXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c1-3-15-9-16(21(4-2)20-15)10-17(11-19-12-17)13-6-5-7-14(18)8-13/h5-9,19H,3-4,10-12H2,1-2H3.
What are the key properties of 5-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole?
5-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole has a molecular weight of 348.29 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole is sourced from PubChem (CID 79460828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).