1-(2-chloro-4,6-dimethylphenyl)-3-(chloromethyl)-5-methylpyrazole

C13H14Cl2N2 — CID 82134241

IUPAC1-(2-chloro-4,6-dimethylphenyl)-3-(chloromethyl)-5-methylpyrazole
SMILESCc1cc(C)c(-n2nc(CCl)cc2C)c(Cl)c1
InChIInChI=1S/C13H14Cl2N2/c1-8-4-9(2)13(12(15)5-8)17-10(3)6-11(7-14)16-17/h4-6H,7H2,1-3H3
InChIKeyIYOMBAJDOIPAFK-UHFFFAOYSA-N
MW269.18 g/mol
LogP4.19
Rot. Bonds2

About 1-(2-chloro-4,6-dimethylphenyl)-3-(chloromethyl)-5-methylpyrazole

1-(2-chloro-4,6-dimethylphenyl)-3-(chloromethyl)-5-methylpyrazole (PubChem CID 82134241) has the molecular formula C13H14Cl2N2 and a molecular weight of 269.18 g/mol. Its IUPAC name is 1-(2-chloro-4,6-dimethylphenyl)-3-(chloromethyl)-5-methylpyrazole.

Molecular Properties

Compound Name1-(2-chloro-4,6-dimethylphenyl)-3-(chloromethyl)-5-methylpyrazole
PubChem CID82134241
Molecular FormulaC13H14Cl2N2
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name1-(2-chloro-4,6-dimethylphenyl)-3-(chloromethyl)-5-methylpyrazole
SMILESCc1cc(C)c(-n2nc(CCl)cc2C)c(Cl)c1
InChIInChI=1S/C13H14Cl2N2/c1-8-4-9(2)13(12(15)5-8)17-10(3)6-11(7-14)16-17/h4-6H,7H2,1-3H3
InChIKeyIYOMBAJDOIPAFK-UHFFFAOYSA-N
XLogP4.19
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-(chloromethyl)-5-methylpyrazole?
The IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-(chloromethyl)-5-methylpyrazole (CID 82134241) is 1-(2-chloro-4,6-dimethylphenyl)-3-(chloromethyl)-5-methylpyrazole.
What is the SMILES notation for 1-(2-chloro-4,6-dimethylphenyl)-3-(chloromethyl)-5-methylpyrazole?
The canonical SMILES for 1-(2-chloro-4,6-dimethylphenyl)-3-(chloromethyl)-5-methylpyrazole is Cc1cc(C)c(-n2nc(CCl)cc2C)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4,6-dimethylphenyl)-3-(chloromethyl)-5-methylpyrazole?
The InChIKey is IYOMBAJDOIPAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2/c1-8-4-9(2)13(12(15)5-8)17-10(3)6-11(7-14)16-17/h4-6H,7H2,1-3H3.
What are the key properties of 1-(2-chloro-4,6-dimethylphenyl)-3-(chloromethyl)-5-methylpyrazole?
1-(2-chloro-4,6-dimethylphenyl)-3-(chloromethyl)-5-methylpyrazole has a molecular weight of 269.18 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,6-dimethylphenyl)-3-(chloromethyl)-5-methylpyrazole is sourced from PubChem (CID 82134241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).