6-(4-chloro-2-iodophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole

C14H13Cl2IN4 — CID 107638011

IUPAC6-(4-chloro-2-iodophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(-c3ccc(Cl)cc3I)c21
InChIInChI=1S/C14H13Cl2IN4/c1-3-20-14-13(8(2)19-20)18-12(7-15)21(14)11-5-4-9(16)6-10(11)17/h4-6H,3,7H2,1-2H3
InChIKeyWQRWJINUKZIUQL-UHFFFAOYSA-N
MW435.10 g/mol
LogP4.55
Rot. Bonds3

About 6-(4-chloro-2-iodophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole

6-(4-chloro-2-iodophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole (PubChem CID 107638011) has the molecular formula C14H13Cl2IN4 and a molecular weight of 435.10 g/mol. Its IUPAC name is 6-(4-chloro-2-iodophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name6-(4-chloro-2-iodophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
PubChem CID107638011
Molecular FormulaC14H13Cl2IN4
Molecular Weight435.10 g/mol
Exact Mass433.96
IUPAC Name6-(4-chloro-2-iodophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(-c3ccc(Cl)cc3I)c21
InChIInChI=1S/C14H13Cl2IN4/c1-3-20-14-13(8(2)19-20)18-12(7-15)21(14)11-5-4-9(16)6-10(11)17/h4-6H,3,7H2,1-2H3
InChIKeyWQRWJINUKZIUQL-UHFFFAOYSA-N
XLogP4.55
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.10
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-6-(2-chloro-5-methylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
CID 107637912
6-(3-chloro-4-fluorophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
CID 79284447
5-(chloromethyl)-6-(3,5-dimethylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
CID 79284171
6-(3-bromo-5-methylphenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
CID 107576197
6-(2-bromophenyl)-5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
CID 79283918
5-(chloromethyl)-6-(2,4-dichlorophenyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79281894
6-(5-bromo-2-fluorophenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297526
6-(3-chloro-4-fluorophenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-5-amine
CID 79305067
2-(2-chloroethyl)-3-(4-chloro-2-iodophenyl)-7-methylimidazo[4,5-b]pyridine
CID 107637966
5-(chloromethyl)-6-(4-fluoro-2-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297169
5-(chloromethyl)-1-ethyl-6-[(4-fluorophenyl)methyl]-3-methylimidazo[4,5-d]pyrazole
CID 79284035
6-(2,5-difluorophenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-5-amine
CID 79305615

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-iodophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The IUPAC name of 6-(4-chloro-2-iodophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole (CID 107638011) is 6-(4-chloro-2-iodophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 6-(4-chloro-2-iodophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The canonical SMILES for 6-(4-chloro-2-iodophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(CCl)n(-c3ccc(Cl)cc3I)c21.
What is the InChIKey of 6-(4-chloro-2-iodophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The InChIKey is WQRWJINUKZIUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2IN4/c1-3-20-14-13(8(2)19-20)18-12(7-15)21(14)11-5-4-9(16)6-10(11)17/h4-6H,3,7H2,1-2H3.
What are the key properties of 6-(4-chloro-2-iodophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
6-(4-chloro-2-iodophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole has a molecular weight of 435.10 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-iodophenyl)-5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 107638011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).