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

C15H16ClIN4 — CID 79283661

IUPAC5-(1-chloroethyl)-1-ethyl-6-(4-iodophenyl)-3-methylimidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(C(C)Cl)n(-c3ccc(I)cc3)c21
InChIInChI=1S/C15H16ClIN4/c1-4-20-15-13(10(3)19-20)18-14(9(2)16)21(15)12-7-5-11(17)6-8-12/h5-9H,4H2,1-3H3
InChIKeyFUQJIZGGWNYUCP-UHFFFAOYSA-N
MW414.68 g/mol
LogP4.45
Rot. Bonds3

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

5-(1-chloroethyl)-1-ethyl-6-(4-iodophenyl)-3-methylimidazo[4,5-d]pyrazole (PubChem CID 79283661) has the molecular formula C15H16ClIN4 and a molecular weight of 414.68 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1-ethyl-6-(4-iodophenyl)-3-methylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1-ethyl-6-(4-iodophenyl)-3-methylimidazo[4,5-d]pyrazole
PubChem CID79283661
Molecular FormulaC15H16ClIN4
Molecular Weight414.68 g/mol
Exact Mass414.01
IUPAC Name5-(1-chloroethyl)-1-ethyl-6-(4-iodophenyl)-3-methylimidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(C(C)Cl)n(-c3ccc(I)cc3)c21
InChIInChI=1S/C15H16ClIN4/c1-4-20-15-13(10(3)19-20)18-14(9(2)16)21(15)12-7-5-11(17)6-8-12/h5-9H,4H2,1-3H3
InChIKeyFUQJIZGGWNYUCP-UHFFFAOYSA-N
XLogP4.45
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 ≤ 54.45
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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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-1-ethyl-6-(4-iodophenyl)-3-methylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-1-ethyl-6-(4-iodophenyl)-3-methylimidazo[4,5-d]pyrazole (CID 79283661) is 5-(1-chloroethyl)-1-ethyl-6-(4-iodophenyl)-3-methylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-1-ethyl-6-(4-iodophenyl)-3-methylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-1-ethyl-6-(4-iodophenyl)-3-methylimidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(C(C)Cl)n(-c3ccc(I)cc3)c21.
What is the InChIKey of 5-(1-chloroethyl)-1-ethyl-6-(4-iodophenyl)-3-methylimidazo[4,5-d]pyrazole?
The InChIKey is FUQJIZGGWNYUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClIN4/c1-4-20-15-13(10(3)19-20)18-14(9(2)16)21(15)12-7-5-11(17)6-8-12/h5-9H,4H2,1-3H3.
What are the key properties of 5-(1-chloroethyl)-1-ethyl-6-(4-iodophenyl)-3-methylimidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-1-ethyl-6-(4-iodophenyl)-3-methylimidazo[4,5-d]pyrazole has a molecular weight of 414.68 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1-ethyl-6-(4-iodophenyl)-3-methylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79283661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).