4-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-chloro-1,3-dimethylpyrazole

C14H16BrClN2O — CID 113470023

IUPAC4-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-chloro-1,3-dimethylpyrazole
SMILESCc1ccc(OCc2c(C)nn(C)c2Cl)c(CBr)c1
InChIInChI=1S/C14H16BrClN2O/c1-9-4-5-13(11(6-9)7-15)19-8-12-10(2)17-18(3)14(12)16/h4-6H,7-8H2,1-3H3
InChIKeySLJDBOOGXHLABW-UHFFFAOYSA-N
MW343.65 g/mol
LogP4.16
Rot. Bonds4

About 4-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-chloro-1,3-dimethylpyrazole

4-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-chloro-1,3-dimethylpyrazole (PubChem CID 113470023) has the molecular formula C14H16BrClN2O and a molecular weight of 343.65 g/mol. Its IUPAC name is 4-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-chloro-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-chloro-1,3-dimethylpyrazole
PubChem CID113470023
Molecular FormulaC14H16BrClN2O
Molecular Weight343.65 g/mol
Exact Mass342.01
IUPAC Name4-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-chloro-1,3-dimethylpyrazole
SMILESCc1ccc(OCc2c(C)nn(C)c2Cl)c(CBr)c1
InChIInChI=1S/C14H16BrClN2O/c1-9-4-5-13(11(6-9)7-15)19-8-12-10(2)17-18(3)14(12)16/h4-6H,7-8H2,1-3H3
InChIKeySLJDBOOGXHLABW-UHFFFAOYSA-N
XLogP4.16
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.65
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[(2,4-dimethylphenoxy)methyl]-1,3-dimethylpyrazole
CID 54920811
5-chloro-1,3-dimethyl-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrazole
CID 60796615
(1R)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]-4-methylphenyl]ethanol
CID 104862104
5-chloro-4-[[2-(chloromethyl)phenoxy]methyl]-1,3-dimethylpyrazole
CID 113470016
(1S)-1-[5-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 104862018
2-(bromomethyl)-1-[(3,4-dichlorophenyl)methoxy]-4-methylbenzene
CID 63535589
3-chloro-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]benzaldehyde
CID 115619393
(1R)-1-[4-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 102946771
1-[4-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanol
CID 102948392
2-chloro-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]pyridine
CID 115634537
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]-4-methoxybenzaldehyde
CID 115582254
1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene
CID 63536416

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-chloro-1,3-dimethylpyrazole?
The IUPAC name of 4-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-chloro-1,3-dimethylpyrazole (CID 113470023) is 4-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-chloro-1,3-dimethylpyrazole.
What is the SMILES notation for 4-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-chloro-1,3-dimethylpyrazole?
The canonical SMILES for 4-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-chloro-1,3-dimethylpyrazole is Cc1ccc(OCc2c(C)nn(C)c2Cl)c(CBr)c1.
What is the InChIKey of 4-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-chloro-1,3-dimethylpyrazole?
The InChIKey is SLJDBOOGXHLABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O/c1-9-4-5-13(11(6-9)7-15)19-8-12-10(2)17-18(3)14(12)16/h4-6H,7-8H2,1-3H3.
What are the key properties of 4-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-chloro-1,3-dimethylpyrazole?
4-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-chloro-1,3-dimethylpyrazole has a molecular weight of 343.65 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-chloro-1,3-dimethylpyrazole is sourced from PubChem (CID 113470023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).