4-chloro-5-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole

C14H16Cl2N2O — CID 112613378

IUPAC4-chloro-5-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole
SMILESCc1cccc(CCl)c1OCc1c(Cl)c(C)nn1C
InChIInChI=1S/C14H16Cl2N2O/c1-9-5-4-6-11(7-15)14(9)19-8-12-13(16)10(2)17-18(12)3/h4-6H,7-8H2,1-3H3
InChIKeyOJVXHBSOQIMMQM-UHFFFAOYSA-N
MW299.20 g/mol
LogP4.01
Rot. Bonds4

About 4-chloro-5-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole

4-chloro-5-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole (PubChem CID 112613378) has the molecular formula C14H16Cl2N2O and a molecular weight of 299.20 g/mol. Its IUPAC name is 4-chloro-5-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-chloro-5-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole
PubChem CID112613378
Molecular FormulaC14H16Cl2N2O
Molecular Weight299.20 g/mol
Exact Mass298.06
IUPAC Name4-chloro-5-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole
SMILESCc1cccc(CCl)c1OCc1c(Cl)c(C)nn1C
InChIInChI=1S/C14H16Cl2N2O/c1-9-5-4-6-11(7-15)14(9)19-8-12-13(16)10(2)17-18(12)3/h4-6H,7-8H2,1-3H3
InChIKeyOJVXHBSOQIMMQM-UHFFFAOYSA-N
XLogP4.01
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 54.01
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

4-chloro-5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-3-ethyl-1-methylpyrazole
CID 115956601
5-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-ethyl-1-methylpyrazole
CID 112613264
1-[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-3-methylphenyl]-N-methylmethanamine
CID 115952218
3,5-dibromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzoic acid
CID 107738508
[5-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-3-methoxyphenyl]methanamine
CID 104664220
2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3,5-trimethylbenzene
CID 115956504
1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-methylindole
CID 116620304
1-chloro-2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzene
CID 112613291
5-[2-[2-(chloromethyl)-6-methylphenoxy]ethyl]-1-methylpyrazole
CID 103003805
O-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]hydroxylamine
CID 79427033
2-bromo-1-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzene
CID 112613290
3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-methylbenzonitrile
CID 107663259

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole?
The IUPAC name of 4-chloro-5-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole (CID 112613378) is 4-chloro-5-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 4-chloro-5-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole?
The canonical SMILES for 4-chloro-5-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole is Cc1cccc(CCl)c1OCc1c(Cl)c(C)nn1C.
What is the InChIKey of 4-chloro-5-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole?
The InChIKey is OJVXHBSOQIMMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O/c1-9-5-4-6-11(7-15)14(9)19-8-12-13(16)10(2)17-18(12)3/h4-6H,7-8H2,1-3H3.
What are the key properties of 4-chloro-5-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole?
4-chloro-5-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole has a molecular weight of 299.20 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 112613378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).