4,5-bis(4-chlorophenyl)-2-(3,6-dimethoxypyridazin-4-yl)-4,5-dimethylimidazole-1-carbonyl chloride

C24H21Cl3N4O3 — CID 131730819

IUPAC4,5-bis(4-chlorophenyl)-2-(3,6-dimethoxypyridazin-4-yl)-4,5-dimethylimidazole-1-carbonyl chloride
SMILESCOc1cc(C2=NC(C)(c3ccc(Cl)cc3)C(C)(c3ccc(Cl)cc3)N2C(=O)Cl)c(OC)nn1
InChIInChI=1S/C24H21Cl3N4O3/c1-23(14-5-9-16(25)10-6-14)24(2,15-7-11-17(26)12-8-15)31(22(27)32)20(28-23)18-13-19(33-3)29-30-21(18)34-4/h5-13H,1-4H3
InChIKeyGGFITYGVKKOELV-UHFFFAOYSA-N
MW519.82 g/mol
LogP6.05
Rot. Bonds5

About 4,5-bis(4-chlorophenyl)-2-(3,6-dimethoxypyridazin-4-yl)-4,5-dimethylimidazole-1-carbonyl chloride

4,5-bis(4-chlorophenyl)-2-(3,6-dimethoxypyridazin-4-yl)-4,5-dimethylimidazole-1-carbonyl chloride (PubChem CID 131730819) has the molecular formula C24H21Cl3N4O3 and a molecular weight of 519.82 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-2-(3,6-dimethoxypyridazin-4-yl)-4,5-dimethylimidazole-1-carbonyl chloride.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-2-(3,6-dimethoxypyridazin-4-yl)-4,5-dimethylimidazole-1-carbonyl chloride
PubChem CID131730819
Molecular FormulaC24H21Cl3N4O3
Molecular Weight519.82 g/mol
Exact Mass518.07
IUPAC Name4,5-bis(4-chlorophenyl)-2-(3,6-dimethoxypyridazin-4-yl)-4,5-dimethylimidazole-1-carbonyl chloride
SMILESCOc1cc(C2=NC(C)(c3ccc(Cl)cc3)C(C)(c3ccc(Cl)cc3)N2C(=O)Cl)c(OC)nn1
InChIInChI=1S/C24H21Cl3N4O3/c1-23(14-5-9-16(25)10-6-14)24(2,15-7-11-17(26)12-8-15)31(22(27)32)20(28-23)18-13-19(33-3)29-30-21(18)34-4/h5-13H,1-4H3
InChIKeyGGFITYGVKKOELV-UHFFFAOYSA-N
XLogP6.05
TPSA76.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.82
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-chlorophenyl)-2-(3,6-dimethoxypyridazin-4-yl)-4,5-dimethylimidazole-1-carbonyl chloride?
The IUPAC name of 4,5-bis(4-chlorophenyl)-2-(3,6-dimethoxypyridazin-4-yl)-4,5-dimethylimidazole-1-carbonyl chloride (CID 131730819) is 4,5-bis(4-chlorophenyl)-2-(3,6-dimethoxypyridazin-4-yl)-4,5-dimethylimidazole-1-carbonyl chloride.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-2-(3,6-dimethoxypyridazin-4-yl)-4,5-dimethylimidazole-1-carbonyl chloride?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-2-(3,6-dimethoxypyridazin-4-yl)-4,5-dimethylimidazole-1-carbonyl chloride is COc1cc(C2=NC(C)(c3ccc(Cl)cc3)C(C)(c3ccc(Cl)cc3)N2C(=O)Cl)c(OC)nn1.
What is the InChIKey of 4,5-bis(4-chlorophenyl)-2-(3,6-dimethoxypyridazin-4-yl)-4,5-dimethylimidazole-1-carbonyl chloride?
The InChIKey is GGFITYGVKKOELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl3N4O3/c1-23(14-5-9-16(25)10-6-14)24(2,15-7-11-17(26)12-8-15)31(22(27)32)20(28-23)18-13-19(33-3)29-30-21(18)34-4/h5-13H,1-4H3.
What are the key properties of 4,5-bis(4-chlorophenyl)-2-(3,6-dimethoxypyridazin-4-yl)-4,5-dimethylimidazole-1-carbonyl chloride?
4,5-bis(4-chlorophenyl)-2-(3,6-dimethoxypyridazin-4-yl)-4,5-dimethylimidazole-1-carbonyl chloride has a molecular weight of 519.82 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-chlorophenyl)-2-(3,6-dimethoxypyridazin-4-yl)-4,5-dimethylimidazole-1-carbonyl chloride is sourced from PubChem (CID 131730819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).