3-[(5-bromo-2,3-difluorophenoxy)methyl]-1-pentan-3-ylpyrazole

C15H17BrF2N2O — CID 107098632

IUPAC3-[(5-bromo-2,3-difluorophenoxy)methyl]-1-pentan-3-ylpyrazole
SMILESCCC(CC)n1ccc(COc2cc(Br)cc(F)c2F)n1
InChIInChI=1S/C15H17BrF2N2O/c1-3-12(4-2)20-6-5-11(19-20)9-21-14-8-10(16)7-13(17)15(14)18/h5-8,12H,3-4,9H2,1-2H3
InChIKeyYKVZHJRYOQNWRM-UHFFFAOYSA-N
MW359.21 g/mol
LogP4.86
Rot. Bonds6

About 3-[(5-bromo-2,3-difluorophenoxy)methyl]-1-pentan-3-ylpyrazole

3-[(5-bromo-2,3-difluorophenoxy)methyl]-1-pentan-3-ylpyrazole (PubChem CID 107098632) has the molecular formula C15H17BrF2N2O and a molecular weight of 359.21 g/mol. Its IUPAC name is 3-[(5-bromo-2,3-difluorophenoxy)methyl]-1-pentan-3-ylpyrazole.

Molecular Properties

Compound Name3-[(5-bromo-2,3-difluorophenoxy)methyl]-1-pentan-3-ylpyrazole
PubChem CID107098632
Molecular FormulaC15H17BrF2N2O
Molecular Weight359.21 g/mol
Exact Mass358.05
IUPAC Name3-[(5-bromo-2,3-difluorophenoxy)methyl]-1-pentan-3-ylpyrazole
SMILESCCC(CC)n1ccc(COc2cc(Br)cc(F)c2F)n1
InChIInChI=1S/C15H17BrF2N2O/c1-3-12(4-2)20-6-5-11(19-20)9-21-14-8-10(16)7-13(17)15(14)18/h5-8,12H,3-4,9H2,1-2H3
InChIKeyYKVZHJRYOQNWRM-UHFFFAOYSA-N
XLogP4.86
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-fluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline
CID 103483064
[5-chloro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]methanamine
CID 64800984
2-[(5-bromo-2,3-difluorophenoxy)methyl]-N-ethylpyridin-4-amine
CID 107101003
(1R)-1-[2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]ethanol
CID 79001134
6-methyl-3-[(1-pentan-3-ylpyrazol-3-yl)methoxy]pyridin-2-amine
CID 64801745
4-[(5-bromo-2,3-difluorophenoxy)methyl]-2-methyl-1,3-thiazole
CID 107098783
3-bromo-5-chloro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline
CID 64799431
2-[2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]ethanol
CID 107713285
3-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline
CID 64799429
4-bromo-5-[(5-bromo-2,3-difluorophenoxy)methyl]-1,3-dimethylpyrazole
CID 107098457
3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole
CID 81496305
3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-pentan-3-ylpyrazole
CID 64784959

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2,3-difluorophenoxy)methyl]-1-pentan-3-ylpyrazole?
The IUPAC name of 3-[(5-bromo-2,3-difluorophenoxy)methyl]-1-pentan-3-ylpyrazole (CID 107098632) is 3-[(5-bromo-2,3-difluorophenoxy)methyl]-1-pentan-3-ylpyrazole.
What is the SMILES notation for 3-[(5-bromo-2,3-difluorophenoxy)methyl]-1-pentan-3-ylpyrazole?
The canonical SMILES for 3-[(5-bromo-2,3-difluorophenoxy)methyl]-1-pentan-3-ylpyrazole is CCC(CC)n1ccc(COc2cc(Br)cc(F)c2F)n1.
What is the InChIKey of 3-[(5-bromo-2,3-difluorophenoxy)methyl]-1-pentan-3-ylpyrazole?
The InChIKey is YKVZHJRYOQNWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF2N2O/c1-3-12(4-2)20-6-5-11(19-20)9-21-14-8-10(16)7-13(17)15(14)18/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of 3-[(5-bromo-2,3-difluorophenoxy)methyl]-1-pentan-3-ylpyrazole?
3-[(5-bromo-2,3-difluorophenoxy)methyl]-1-pentan-3-ylpyrazole has a molecular weight of 359.21 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2,3-difluorophenoxy)methyl]-1-pentan-3-ylpyrazole is sourced from PubChem (CID 107098632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).