5-[[3-(4-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole

C17H22BrN3 — CID 79460711

IUPAC5-[[3-(4-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole
SMILESCCc1cc(CC2(c3ccc(Br)cc3)CNC2)n(CC)n1
InChIInChI=1S/C17H22BrN3/c1-3-15-9-16(21(4-2)20-15)10-17(11-19-12-17)13-5-7-14(18)8-6-13/h5-9,19H,3-4,10-12H2,1-2H3
InChIKeyKJBXUYANPLZYDQ-UHFFFAOYSA-N
MW348.29 g/mol
LogP3.31
Rot. Bonds5

About 5-[[3-(4-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole

5-[[3-(4-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole (PubChem CID 79460711) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is 5-[[3-(4-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole.

Molecular Properties

Compound Name5-[[3-(4-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole
PubChem CID79460711
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC Name5-[[3-(4-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole
SMILESCCc1cc(CC2(c3ccc(Br)cc3)CNC2)n(CC)n1
InChIInChI=1S/C17H22BrN3/c1-3-15-9-16(21(4-2)20-15)10-17(11-19-12-17)13-5-7-14(18)8-6-13/h5-9,19H,3-4,10-12H2,1-2H3
InChIKeyKJBXUYANPLZYDQ-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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Related Compounds

1,3-diethyl-5-[[3-(4-fluorophenyl)azetidin-3-yl]methyl]pyrazole
CID 79460063
5-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole
CID 79460828
1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole
CID 112564455
3-(4-bromophenyl)-3-[(3-methoxyphenyl)methyl]azetidine
CID 79459633
[4-[(1,3-diethylpyrazol-5-yl)methyl]piperidin-4-yl]methanol
CID 66025190
1-(4-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one
CID 66055470
1-[(1,3-diethylpyrazol-5-yl)methyl]piperazine-2,6-dione
CID 66062447
1,3-diethyl-5-[(2-methylpyrrolidin-2-yl)methyl]pyrazole
CID 66465543
3-(4-bromophenyl)-3-[(5-bromothiophen-2-yl)methyl]azetidine
CID 79460617
3-[(2-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)azetidine
CID 79460518
1-(2,4-dibromophenyl)-2-(1,3-diethylpyrazol-5-yl)ethanol
CID 107947608
4-bromo-1-ethyl-5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-3-methylpyrazole
CID 79460887

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole?
The IUPAC name of 5-[[3-(4-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole (CID 79460711) is 5-[[3-(4-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole.
What is the SMILES notation for 5-[[3-(4-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole?
The canonical SMILES for 5-[[3-(4-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole is CCc1cc(CC2(c3ccc(Br)cc3)CNC2)n(CC)n1.
What is the InChIKey of 5-[[3-(4-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole?
The InChIKey is KJBXUYANPLZYDQ-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)13-5-7-14(18)8-6-13/h5-9,19H,3-4,10-12H2,1-2H3.
What are the key properties of 5-[[3-(4-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole?
5-[[3-(4-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-(4-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole is sourced from PubChem (CID 79460711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).