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

C15H16ClIN4 — CID 79282877

IUPAC5-(1-chloroethyl)-3-ethyl-6-(3-iodophenyl)-1-methylimidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2-c1cccc(I)c1
InChIInChI=1S/C15H16ClIN4/c1-4-12-13-15(20(3)19-12)21(14(18-13)9(2)16)11-7-5-6-10(17)8-11/h5-9H,4H2,1-3H3
InChIKeyZIJDIFCOXYBAQQ-UHFFFAOYSA-N
MW414.68 g/mol
LogP4.23
Rot. Bonds3

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

5-(1-chloroethyl)-3-ethyl-6-(3-iodophenyl)-1-methylimidazo[4,5-d]pyrazole (PubChem CID 79282877) has the molecular formula C15H16ClIN4 and a molecular weight of 414.68 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-ethyl-6-(3-iodophenyl)-1-methylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-ethyl-6-(3-iodophenyl)-1-methylimidazo[4,5-d]pyrazole
PubChem CID79282877
Molecular FormulaC15H16ClIN4
Molecular Weight414.68 g/mol
Exact Mass414.01
IUPAC Name5-(1-chloroethyl)-3-ethyl-6-(3-iodophenyl)-1-methylimidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2-c1cccc(I)c1
InChIInChI=1S/C15H16ClIN4/c1-4-12-13-15(20(3)19-12)21(14(18-13)9(2)16)11-7-5-6-10(17)8-11/h5-9H,4H2,1-3H3
InChIKeyZIJDIFCOXYBAQQ-UHFFFAOYSA-N
XLogP4.23
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.68
LogP ≤ 54.23
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'}

Analyze 5-(1-chloroethyl)-3-ethyl-6-(3-iodophenyl)-1-methylimidazo[4,5-d]pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-3-ethyl-6-(3-iodophenyl)-1-methylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-3-ethyl-6-(3-iodophenyl)-1-methylimidazo[4,5-d]pyrazole (CID 79282877) is 5-(1-chloroethyl)-3-ethyl-6-(3-iodophenyl)-1-methylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-ethyl-6-(3-iodophenyl)-1-methylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-3-ethyl-6-(3-iodophenyl)-1-methylimidazo[4,5-d]pyrazole is CCc1nn(C)c2c1nc(C(C)Cl)n2-c1cccc(I)c1.
What is the InChIKey of 5-(1-chloroethyl)-3-ethyl-6-(3-iodophenyl)-1-methylimidazo[4,5-d]pyrazole?
The InChIKey is ZIJDIFCOXYBAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClIN4/c1-4-12-13-15(20(3)19-12)21(14(18-13)9(2)16)11-7-5-6-10(17)8-11/h5-9H,4H2,1-3H3.
What are the key properties of 5-(1-chloroethyl)-3-ethyl-6-(3-iodophenyl)-1-methylimidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-3-ethyl-6-(3-iodophenyl)-1-methylimidazo[4,5-d]pyrazole has a molecular weight of 414.68 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-3-ethyl-6-(3-iodophenyl)-1-methylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79282877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).