ethyl 4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]diazenyl]benzoate

C22H24N4O2 — CID 3117409

IUPACethyl 4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2c(C)nn(-c3ccc(C)c(C)c3)c2C)cc1
InChIInChI=1S/C22H24N4O2/c1-6-28-22(27)18-8-10-19(11-9-18)23-24-21-16(4)25-26(17(21)5)20-12-7-14(2)15(3)13-20/h7-13H,6H2,1-5H3/b24-23+
InChIKeyYZIMOBLUDNARGO-WCWDXBQESA-N
MW376.46 g/mol
LogP5.70
Rot. Bonds5

About ethyl 4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]diazenyl]benzoate

ethyl 4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]diazenyl]benzoate (PubChem CID 3117409) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is ethyl 4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]diazenyl]benzoate
PubChem CID3117409
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Nameethyl 4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2c(C)nn(-c3ccc(C)c(C)c3)c2C)cc1
InChIInChI=1S/C22H24N4O2/c1-6-28-22(27)18-8-10-19(11-9-18)23-24-21-16(4)25-26(17(21)5)20-12-7-14(2)15(3)13-20/h7-13H,6H2,1-5H3/b24-23+
InChIKeyYZIMOBLUDNARGO-WCWDXBQESA-N
XLogP5.70
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze ethyl 4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]diazenyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]benzoate
CID 7403952
ethyl 4-(5-amino-3-propan-2-ylpyrazol-1-yl)benzoate
CID 58945244
ethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate
CID 84760452
ethyl 4-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]benzoate
CID 84760313
ethyl 4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzoate
CID 4078979
ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate
CID 139203232
ethyl 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzoate
CID 71344599
ethyl 4-(5-amino-3-butylpyrazol-1-yl)benzoate
CID 143256280
ethyl 4-[[(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate
CID 92881002
ethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 145141087
ethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 61311326
ethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate
CID 20888090

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]diazenyl]benzoate?
The IUPAC name of ethyl 4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]diazenyl]benzoate (CID 3117409) is ethyl 4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]diazenyl]benzoate.
What is the SMILES notation for ethyl 4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]diazenyl]benzoate?
The canonical SMILES for ethyl 4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]diazenyl]benzoate is CCOC(=O)c1ccc(/N=N/c2c(C)nn(-c3ccc(C)c(C)c3)c2C)cc1.
What is the InChIKey of ethyl 4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]diazenyl]benzoate?
The InChIKey is YZIMOBLUDNARGO-WCWDXBQESA-N. The full InChI is InChI=1S/C22H24N4O2/c1-6-28-22(27)18-8-10-19(11-9-18)23-24-21-16(4)25-26(17(21)5)20-12-7-14(2)15(3)13-20/h7-13H,6H2,1-5H3/b24-23+.
What are the key properties of ethyl 4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]diazenyl]benzoate?
ethyl 4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]diazenyl]benzoate has a molecular weight of 376.46 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]diazenyl]benzoate is sourced from PubChem (CID 3117409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).