3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole

C14H17BrN2O — CID 64801510

IUPAC3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole
SMILESCCC(C)n1ccc(COc2ccc(Br)cc2)n1
InChIInChI=1S/C14H17BrN2O/c1-3-11(2)17-9-8-13(16-17)10-18-14-6-4-12(15)5-7-14/h4-9,11H,3,10H2,1-2H3
InChIKeyRKDCFKDSZLSIOY-UHFFFAOYSA-N
MW309.21 g/mol
LogP4.20
Rot. Bonds5

About 3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole

3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole (PubChem CID 64801510) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole.

Molecular Properties

Compound Name3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole
PubChem CID64801510
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole
SMILESCCC(C)n1ccc(COc2ccc(Br)cc2)n1
InChIInChI=1S/C14H17BrN2O/c1-3-11(2)17-9-8-13(16-17)10-18-14-6-4-12(15)5-7-14/h4-9,11H,3,10H2,1-2H3
InChIKeyRKDCFKDSZLSIOY-UHFFFAOYSA-N
XLogP4.20
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanol
CID 64783982
[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]-trifluoroboranuide
CID 113240237
2-(bromomethyl)-5-[(1-butan-2-ylpyrazol-3-yl)methoxy]pyridine
CID 79799473
1-butan-2-yl-3-[(3-fluoro-4-methylphenoxy)methyl]pyrazole
CID 107171387
1-butan-2-yl-3-[(3-methylphenoxy)methyl]pyrazole
CID 64779517
[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-2-methylphenyl]boronic acid
CID 83136882
[3,5-dibromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine
CID 107741450
3-[(1-butan-2-ylpyrazol-3-yl)methoxy]benzaldehyde
CID 64800173
[5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-methylphenyl]methanol
CID 115962229
1-[3-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanone
CID 64801500
[3-bromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine
CID 64800018
(1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine
CID 81359149

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole?
The IUPAC name of 3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole (CID 64801510) is 3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole.
What is the SMILES notation for 3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole?
The canonical SMILES for 3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole is CCC(C)n1ccc(COc2ccc(Br)cc2)n1.
What is the InChIKey of 3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole?
The InChIKey is RKDCFKDSZLSIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-3-11(2)17-9-8-13(16-17)10-18-14-6-4-12(15)5-7-14/h4-9,11H,3,10H2,1-2H3.
What are the key properties of 3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole?
3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole has a molecular weight of 309.21 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole is sourced from PubChem (CID 64801510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).