4-bromo-1-[[1-(2-phenoxyethyl)azetidin-3-yl]methyl]pyrazole

C15H18BrN3O — CID 154575757

IUPAC4-bromo-1-[[1-(2-phenoxyethyl)azetidin-3-yl]methyl]pyrazole
SMILESBrc1cnn(CC2CN(CCOc3ccccc3)C2)c1
InChIInChI=1S/C15H18BrN3O/c16-14-8-17-19(12-14)11-13-9-18(10-13)6-7-20-15-4-2-1-3-5-15/h1-5,8,12-13H,6-7,9-11H2
InChIKeyUDFIXTCUSPNCMU-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.66
Rot. Bonds6

About 4-bromo-1-[[1-(2-phenoxyethyl)azetidin-3-yl]methyl]pyrazole

4-bromo-1-[[1-(2-phenoxyethyl)azetidin-3-yl]methyl]pyrazole (PubChem CID 154575757) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 4-bromo-1-[[1-(2-phenoxyethyl)azetidin-3-yl]methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-[[1-(2-phenoxyethyl)azetidin-3-yl]methyl]pyrazole
PubChem CID154575757
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name4-bromo-1-[[1-(2-phenoxyethyl)azetidin-3-yl]methyl]pyrazole
SMILESBrc1cnn(CC2CN(CCOc3ccccc3)C2)c1
InChIInChI=1S/C15H18BrN3O/c16-14-8-17-19(12-14)11-13-9-18(10-13)6-7-20-15-4-2-1-3-5-15/h1-5,8,12-13H,6-7,9-11H2
InChIKeyUDFIXTCUSPNCMU-UHFFFAOYSA-N
XLogP2.66
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-benzhydrylazetidin-3-yl)methyl]-4-bromopyrazole
CID 154576008
4-bromo-1-[2-(4-fluorophenoxy)ethyl]pyrazole
CID 60588401
4-bromo-1-[[1-(cyclopropylmethyl)pyrrolidin-3-yl]methyl]pyrazole
CID 165429536
1-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-3-phenylpropan-1-one
CID 146080445
3-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile
CID 54909741
4-bromo-1-[(1-propan-2-ylazetidin-3-yl)methyl]pyrazole
CID 154575471
4-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile
CID 61036070
4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine
CID 154575553
5-bromo-2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methoxypyrimidine
CID 165433104
2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methylpyrimidine
CID 154575486
N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine
CID 140818607
(3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol
CID 79410528

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[1-(2-phenoxyethyl)azetidin-3-yl]methyl]pyrazole?
The IUPAC name of 4-bromo-1-[[1-(2-phenoxyethyl)azetidin-3-yl]methyl]pyrazole (CID 154575757) is 4-bromo-1-[[1-(2-phenoxyethyl)azetidin-3-yl]methyl]pyrazole.
What is the SMILES notation for 4-bromo-1-[[1-(2-phenoxyethyl)azetidin-3-yl]methyl]pyrazole?
The canonical SMILES for 4-bromo-1-[[1-(2-phenoxyethyl)azetidin-3-yl]methyl]pyrazole is Brc1cnn(CC2CN(CCOc3ccccc3)C2)c1.
What is the InChIKey of 4-bromo-1-[[1-(2-phenoxyethyl)azetidin-3-yl]methyl]pyrazole?
The InChIKey is UDFIXTCUSPNCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c16-14-8-17-19(12-14)11-13-9-18(10-13)6-7-20-15-4-2-1-3-5-15/h1-5,8,12-13H,6-7,9-11H2.
What are the key properties of 4-bromo-1-[[1-(2-phenoxyethyl)azetidin-3-yl]methyl]pyrazole?
4-bromo-1-[[1-(2-phenoxyethyl)azetidin-3-yl]methyl]pyrazole has a molecular weight of 336.23 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[[1-(2-phenoxyethyl)azetidin-3-yl]methyl]pyrazole is sourced from PubChem (CID 154575757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).