6-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole

C14H14Cl2N4O — CID 79275792

IUPAC6-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCOc1ccc(-n2c(CCl)nc3c(C)nn(C)c32)cc1Cl
InChIInChI=1S/C14H14Cl2N4O/c1-8-13-14(19(2)18-8)20(12(7-15)17-13)9-4-5-11(21-3)10(16)6-9/h4-6H,7H2,1-3H3
InChIKeyLHBXOIHUHCKRAO-UHFFFAOYSA-N
MW325.20 g/mol
LogP3.47
Rot. Bonds3

About 6-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole

6-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole (PubChem CID 79275792) has the molecular formula C14H14Cl2N4O and a molecular weight of 325.20 g/mol. Its IUPAC name is 6-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name6-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
PubChem CID79275792
Molecular FormulaC14H14Cl2N4O
Molecular Weight325.20 g/mol
Exact Mass324.05
IUPAC Name6-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCOc1ccc(-n2c(CCl)nc3c(C)nn(C)c32)cc1Cl
InChIInChI=1S/C14H14Cl2N4O/c1-8-13-14(19(2)18-8)20(12(7-15)17-13)9-4-5-11(21-3)10(16)6-9/h4-6H,7H2,1-3H3
InChIKeyLHBXOIHUHCKRAO-UHFFFAOYSA-N
XLogP3.47
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-chloro-3-methoxyphenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 107622373
5-(2-chloroethyl)-6-(3,4-dichlorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79273150
5-(chloromethyl)-1,3-dimethyl-6-(4-propan-2-ylphenyl)imidazo[4,5-d]pyrazole
CID 79276393
6-(4-chloro-3-methoxyphenyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-amine
CID 107622319
5-(chloromethyl)-6-(3,5-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297663
5-(chloromethyl)-1,3-dimethyl-6-(4-propylphenyl)imidazo[4,5-d]pyrazole
CID 79276536
1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 43660941
1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)benzimidazole
CID 29075973
6-(3-chloro-4-fluorophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
CID 79284447
6-(3-fluoro-4-methoxyphenyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-amine
CID 79297559
5-(chloromethyl)-6-(2,5-dibromophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297324
5-(chloromethyl)-6-(4-fluoro-2-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297169

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The IUPAC name of 6-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole (CID 79275792) is 6-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 6-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The canonical SMILES for 6-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole is COc1ccc(-n2c(CCl)nc3c(C)nn(C)c32)cc1Cl.
What is the InChIKey of 6-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The InChIKey is LHBXOIHUHCKRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4O/c1-8-13-14(19(2)18-8)20(12(7-15)17-13)9-4-5-11(21-3)10(16)6-9/h4-6H,7H2,1-3H3.
What are the key properties of 6-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
6-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole has a molecular weight of 325.20 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79275792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).