4-(azetidin-3-ylmethoxy)-1-(3-bromophenyl)pyrazole

C13H14BrN3O — CID 117230313

IUPAC4-(azetidin-3-ylmethoxy)-1-(3-bromophenyl)pyrazole
SMILESBrc1cccc(-n2cc(OCC3CNC3)cn2)c1
InChIInChI=1S/C13H14BrN3O/c14-11-2-1-3-12(4-11)17-8-13(7-16-17)18-9-10-5-15-6-10/h1-4,7-8,10,15H,5-6,9H2
InChIKeyXXVUHKRAQATQEB-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.23
Rot. Bonds4

About 4-(azetidin-3-ylmethoxy)-1-(3-bromophenyl)pyrazole

4-(azetidin-3-ylmethoxy)-1-(3-bromophenyl)pyrazole (PubChem CID 117230313) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 4-(azetidin-3-ylmethoxy)-1-(3-bromophenyl)pyrazole.

Molecular Properties

Compound Name4-(azetidin-3-ylmethoxy)-1-(3-bromophenyl)pyrazole
PubChem CID117230313
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name4-(azetidin-3-ylmethoxy)-1-(3-bromophenyl)pyrazole
SMILESBrc1cccc(-n2cc(OCC3CNC3)cn2)c1
InChIInChI=1S/C13H14BrN3O/c14-11-2-1-3-12(4-11)17-8-13(7-16-17)18-9-10-5-15-6-10/h1-4,7-8,10,15H,5-6,9H2
InChIKeyXXVUHKRAQATQEB-UHFFFAOYSA-N
XLogP2.23
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azetidin-3-ylmethoxy)-1-[3-(trifluoromethyl)phenyl]pyrazole
CID 117230309
3-[4-(pyrrolidin-3-ylmethoxy)pyrazol-1-yl]phenol
CID 117230320
1-[1-(3-bromophenyl)pyrazol-4-yl]oxy-N-methylpropan-2-amine
CID 117230376
1-(3-bromophenyl)pyrazol-4-amine
CID 43542774
4-(oxan-4-ylmethoxy)-1-phenylpyrazole
CID 117233853
3-[(3-bromophenoxy)methyl]pyrrolidine
CID 56830201
1-(3-chlorophenyl)-4-(pyrrolidin-2-ylmethoxy)pyrazole
CID 117230301
4-(1,3-dioxolan-2-ylmethoxy)-1-[3-(trifluoromethyl)phenyl]pyrazole
CID 167784680
1-(3-bromophenyl)-4-(4,5-dihydro-1H-imidazol-2-yl)pyrazole
CID 57394916
[1-(3-bromophenyl)pyrazol-4-yl]-(2-methylpiperazin-1-yl)methanone
CID 119470770
3-[(3-chlorophenoxy)methyl]azetidine;hydrochloride
CID 86262193
2-[1-(3-methoxyphenyl)pyrazol-4-yl]oxyethanamine
CID 117229758

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-ylmethoxy)-1-(3-bromophenyl)pyrazole?
The IUPAC name of 4-(azetidin-3-ylmethoxy)-1-(3-bromophenyl)pyrazole (CID 117230313) is 4-(azetidin-3-ylmethoxy)-1-(3-bromophenyl)pyrazole.
What is the SMILES notation for 4-(azetidin-3-ylmethoxy)-1-(3-bromophenyl)pyrazole?
The canonical SMILES for 4-(azetidin-3-ylmethoxy)-1-(3-bromophenyl)pyrazole is Brc1cccc(-n2cc(OCC3CNC3)cn2)c1.
What is the InChIKey of 4-(azetidin-3-ylmethoxy)-1-(3-bromophenyl)pyrazole?
The InChIKey is XXVUHKRAQATQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c14-11-2-1-3-12(4-11)17-8-13(7-16-17)18-9-10-5-15-6-10/h1-4,7-8,10,15H,5-6,9H2.
What are the key properties of 4-(azetidin-3-ylmethoxy)-1-(3-bromophenyl)pyrazole?
4-(azetidin-3-ylmethoxy)-1-(3-bromophenyl)pyrazole has a molecular weight of 308.18 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-ylmethoxy)-1-(3-bromophenyl)pyrazole is sourced from PubChem (CID 117230313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).