5-(2-chloroethyl)-6-(2,6-dichlorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole

C14H13Cl3N4 — CID 79276573

IUPAC5-(2-chloroethyl)-6-(2,6-dichlorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2-c1c(Cl)cccc1Cl
InChIInChI=1S/C14H13Cl3N4/c1-8-12-14(20(2)19-8)21(11(18-12)6-7-15)13-9(16)4-3-5-10(13)17/h3-5H,6-7H2,1-2H3
InChIKeyPZZNWTICTZIXKD-UHFFFAOYSA-N
MW343.65 g/mol
LogP4.16
Rot. Bonds3

About 5-(2-chloroethyl)-6-(2,6-dichlorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole

5-(2-chloroethyl)-6-(2,6-dichlorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole (PubChem CID 79276573) has the molecular formula C14H13Cl3N4 and a molecular weight of 343.65 g/mol. Its IUPAC name is 5-(2-chloroethyl)-6-(2,6-dichlorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-6-(2,6-dichlorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
PubChem CID79276573
Molecular FormulaC14H13Cl3N4
Molecular Weight343.65 g/mol
Exact Mass342.02
IUPAC Name5-(2-chloroethyl)-6-(2,6-dichlorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2-c1c(Cl)cccc1Cl
InChIInChI=1S/C14H13Cl3N4/c1-8-12-14(20(2)19-8)21(11(18-12)6-7-15)13-9(16)4-3-5-10(13)17/h3-5H,6-7H2,1-2H3
InChIKeyPZZNWTICTZIXKD-UHFFFAOYSA-N
XLogP4.16
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.65
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(2-chloroethyl)-6-(2,6-dichlorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-6-(2,6-dichlorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole (CID 79276573) is 5-(2-chloroethyl)-6-(2,6-dichlorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-6-(2,6-dichlorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-6-(2,6-dichlorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCCl)n2-c1c(Cl)cccc1Cl.
What is the InChIKey of 5-(2-chloroethyl)-6-(2,6-dichlorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The InChIKey is PZZNWTICTZIXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl3N4/c1-8-12-14(20(2)19-8)21(11(18-12)6-7-15)13-9(16)4-3-5-10(13)17/h3-5H,6-7H2,1-2H3.
What are the key properties of 5-(2-chloroethyl)-6-(2,6-dichlorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-6-(2,6-dichlorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole has a molecular weight of 343.65 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-6-(2,6-dichlorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79276573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).