1-(5-chloro-2-methoxyphenyl)-4-(chloromethyl)-5-methylpyrazole

C12H12Cl2N2O — CID 82528095

IUPAC1-(5-chloro-2-methoxyphenyl)-4-(chloromethyl)-5-methylpyrazole
SMILESCOc1ccc(Cl)cc1-n1ncc(CCl)c1C
InChIInChI=1S/C12H12Cl2N2O/c1-8-9(6-13)7-15-16(8)11-5-10(14)3-4-12(11)17-2/h3-5,7H,6H2,1-2H3
InChIKeyGEJDIVWZECBOMD-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.58
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)-4-(chloromethyl)-5-methylpyrazole

1-(5-chloro-2-methoxyphenyl)-4-(chloromethyl)-5-methylpyrazole (PubChem CID 82528095) has the molecular formula C12H12Cl2N2O and a molecular weight of 271.15 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-4-(chloromethyl)-5-methylpyrazole.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-4-(chloromethyl)-5-methylpyrazole
PubChem CID82528095
Molecular FormulaC12H12Cl2N2O
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name1-(5-chloro-2-methoxyphenyl)-4-(chloromethyl)-5-methylpyrazole
SMILESCOc1ccc(Cl)cc1-n1ncc(CCl)c1C
InChIInChI=1S/C12H12Cl2N2O/c1-8-9(6-13)7-15-16(8)11-5-10(14)3-4-12(11)17-2/h3-5,7H,6H2,1-2H3
InChIKeyGEJDIVWZECBOMD-UHFFFAOYSA-N
XLogP3.58
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.58
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

(E)-3-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
CID 82528089
2-[1-(2,5-dichlorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 95473477
[1-(5-chloro-2-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanol
CID 39365870
2-[1-(2,5-dichlorophenyl)-5-methylpyrazol-4-yl]acetonitrile
CID 82528220
2-[1-(4-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]ethanamine
CID 82297303
1-(2,5-dimethoxyphenyl)-5-methylpyrazol-4-amine
CID 82466679
[1-(5-chloro-2-methoxyphenyl)pyrazol-4-yl]methanamine
CID 82292082
4-(chloromethyl)-1-(2-methoxyphenyl)-5-propan-2-ylpyrazole
CID 66438831
2-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanamine
CID 39379121
1-(5-chloro-2-methoxyphenyl)-3-ethyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4039480
1-(5-chloro-2-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82198930
1-(5-chloro-2-methoxyphenyl)-3-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3636470

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-4-(chloromethyl)-5-methylpyrazole?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-4-(chloromethyl)-5-methylpyrazole (CID 82528095) is 1-(5-chloro-2-methoxyphenyl)-4-(chloromethyl)-5-methylpyrazole.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-4-(chloromethyl)-5-methylpyrazole?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-4-(chloromethyl)-5-methylpyrazole is COc1ccc(Cl)cc1-n1ncc(CCl)c1C.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-4-(chloromethyl)-5-methylpyrazole?
The InChIKey is GEJDIVWZECBOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O/c1-8-9(6-13)7-15-16(8)11-5-10(14)3-4-12(11)17-2/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-4-(chloromethyl)-5-methylpyrazole?
1-(5-chloro-2-methoxyphenyl)-4-(chloromethyl)-5-methylpyrazole has a molecular weight of 271.15 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-4-(chloromethyl)-5-methylpyrazole is sourced from PubChem (CID 82528095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).