5-chloro-4-[[2-(chloromethyl)phenoxy]methyl]-1,3-dimethylpyrazole

C13H14Cl2N2O — CID 113470016

IUPAC5-chloro-4-[[2-(chloromethyl)phenoxy]methyl]-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Cl)c1COc1ccccc1CCl
InChIInChI=1S/C13H14Cl2N2O/c1-9-11(13(15)17(2)16-9)8-18-12-6-4-3-5-10(12)7-14/h3-6H,7-8H2,1-2H3
InChIKeyWHZQEUYDYZGQLT-UHFFFAOYSA-N
MW285.17 g/mol
LogP3.70
Rot. Bonds4

About 5-chloro-4-[[2-(chloromethyl)phenoxy]methyl]-1,3-dimethylpyrazole

5-chloro-4-[[2-(chloromethyl)phenoxy]methyl]-1,3-dimethylpyrazole (PubChem CID 113470016) has the molecular formula C13H14Cl2N2O and a molecular weight of 285.17 g/mol. Its IUPAC name is 5-chloro-4-[[2-(chloromethyl)phenoxy]methyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-chloro-4-[[2-(chloromethyl)phenoxy]methyl]-1,3-dimethylpyrazole
PubChem CID113470016
Molecular FormulaC13H14Cl2N2O
Molecular Weight285.17 g/mol
Exact Mass284.05
IUPAC Name5-chloro-4-[[2-(chloromethyl)phenoxy]methyl]-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Cl)c1COc1ccccc1CCl
InChIInChI=1S/C13H14Cl2N2O/c1-9-11(13(15)17(2)16-9)8-18-12-6-4-3-5-10(12)7-14/h3-6H,7-8H2,1-2H3
InChIKeyWHZQEUYDYZGQLT-UHFFFAOYSA-N
XLogP3.70
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 53.70
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

2-chloro-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]pyridine
CID 115634537
4-[(2-bromophenyl)methoxymethyl]-5-chloro-1,3-dimethylpyrazole
CID 82824380
4-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-chloro-1,3-dimethylpyrazole
CID 113470023
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
5-chloro-4-(ethoxymethyl)-1,3-dimethylpyrazole
CID 60796732
5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-ol
CID 115582286
1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]-4-fluorophenyl]ethanone
CID 115619394
3-chloro-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]benzaldehyde
CID 115619393
(1R)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]-4-methylphenyl]ethanol
CID 104862104
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]-4-methoxybenzaldehyde
CID 115582254
(1R)-1-[4-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 102946771

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[2-(chloromethyl)phenoxy]methyl]-1,3-dimethylpyrazole?
The IUPAC name of 5-chloro-4-[[2-(chloromethyl)phenoxy]methyl]-1,3-dimethylpyrazole (CID 113470016) is 5-chloro-4-[[2-(chloromethyl)phenoxy]methyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 5-chloro-4-[[2-(chloromethyl)phenoxy]methyl]-1,3-dimethylpyrazole?
The canonical SMILES for 5-chloro-4-[[2-(chloromethyl)phenoxy]methyl]-1,3-dimethylpyrazole is Cc1nn(C)c(Cl)c1COc1ccccc1CCl.
What is the InChIKey of 5-chloro-4-[[2-(chloromethyl)phenoxy]methyl]-1,3-dimethylpyrazole?
The InChIKey is WHZQEUYDYZGQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O/c1-9-11(13(15)17(2)16-9)8-18-12-6-4-3-5-10(12)7-14/h3-6H,7-8H2,1-2H3.
What are the key properties of 5-chloro-4-[[2-(chloromethyl)phenoxy]methyl]-1,3-dimethylpyrazole?
5-chloro-4-[[2-(chloromethyl)phenoxy]methyl]-1,3-dimethylpyrazole has a molecular weight of 285.17 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[2-(chloromethyl)phenoxy]methyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 113470016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).