4-[(2-bromophenyl)methoxymethyl]-5-chloro-1,3-dimethylpyrazole

C13H14BrClN2O — CID 82824380

IUPAC4-[(2-bromophenyl)methoxymethyl]-5-chloro-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Cl)c1COCc1ccccc1Br
InChIInChI=1S/C13H14BrClN2O/c1-9-11(13(15)17(2)16-9)8-18-7-10-5-3-4-6-12(10)14/h3-6H,7-8H2,1-2H3
InChIKeyKRGJDOSYCRLJGS-UHFFFAOYSA-N
MW329.62 g/mol
LogP3.86
Rot. Bonds4

About 4-[(2-bromophenyl)methoxymethyl]-5-chloro-1,3-dimethylpyrazole

4-[(2-bromophenyl)methoxymethyl]-5-chloro-1,3-dimethylpyrazole (PubChem CID 82824380) has the molecular formula C13H14BrClN2O and a molecular weight of 329.62 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methoxymethyl]-5-chloro-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-[(2-bromophenyl)methoxymethyl]-5-chloro-1,3-dimethylpyrazole
PubChem CID82824380
Molecular FormulaC13H14BrClN2O
Molecular Weight329.62 g/mol
Exact Mass328.00
IUPAC Name4-[(2-bromophenyl)methoxymethyl]-5-chloro-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Cl)c1COCc1ccccc1Br
InChIInChI=1S/C13H14BrClN2O/c1-9-11(13(15)17(2)16-9)8-18-7-10-5-3-4-6-12(10)14/h3-6H,7-8H2,1-2H3
InChIKeyKRGJDOSYCRLJGS-UHFFFAOYSA-N
XLogP3.86
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.62
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-4-(ethoxymethyl)-1,3-dimethylpyrazole
CID 60796732
5-chloro-4-[[2-(chloromethyl)phenoxy]methyl]-1,3-dimethylpyrazole
CID 113470016
N-[(2-bromophenyl)methyl]-4-(chloromethyl)-N,1,3-trimethylpyrazol-5-amine
CID 61416100
2-chloro-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]pyridine
CID 115634537
1-(3-bromo-2-methylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanol
CID 115832418
1-(3-bromo-2-methylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanamine
CID 105035077
4-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-chloro-1,3-dimethylpyrazole
CID 113470023
5-chloro-4-(2-cyclopropylethoxymethyl)-1,3-dimethylpyrazole
CID 106201252
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-phenylpropan-2-amine
CID 113470210
5-[(2-bromophenyl)methoxy]-1,3-dimethylpyrazole-4-carboximidamide
CID 82824514
5-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]ethyl]-4-methyl-1,3-thiazole
CID 60796740
5-chloro-4-[(2,4-dimethylphenoxy)methyl]-1,3-dimethylpyrazole
CID 54920811

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methoxymethyl]-5-chloro-1,3-dimethylpyrazole?
The IUPAC name of 4-[(2-bromophenyl)methoxymethyl]-5-chloro-1,3-dimethylpyrazole (CID 82824380) is 4-[(2-bromophenyl)methoxymethyl]-5-chloro-1,3-dimethylpyrazole.
What is the SMILES notation for 4-[(2-bromophenyl)methoxymethyl]-5-chloro-1,3-dimethylpyrazole?
The canonical SMILES for 4-[(2-bromophenyl)methoxymethyl]-5-chloro-1,3-dimethylpyrazole is Cc1nn(C)c(Cl)c1COCc1ccccc1Br.
What is the InChIKey of 4-[(2-bromophenyl)methoxymethyl]-5-chloro-1,3-dimethylpyrazole?
The InChIKey is KRGJDOSYCRLJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O/c1-9-11(13(15)17(2)16-9)8-18-7-10-5-3-4-6-12(10)14/h3-6H,7-8H2,1-2H3.
What are the key properties of 4-[(2-bromophenyl)methoxymethyl]-5-chloro-1,3-dimethylpyrazole?
4-[(2-bromophenyl)methoxymethyl]-5-chloro-1,3-dimethylpyrazole has a molecular weight of 329.62 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methoxymethyl]-5-chloro-1,3-dimethylpyrazole is sourced from PubChem (CID 82824380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).