ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate

C24H20N4O3 — CID 3109345

IUPACethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C24H20N4O3/c1-2-31-24(30)18-13-15-19(16-14-18)25-26-22-21(17-9-5-3-6-10-17)27-28(23(22)29)20-11-7-4-8-12-20/h3-16,27H,2H2,1H3/b26-25+
InChIKeyXANXIHQXBJEQIV-OCEACIFDSA-N
MW412.45 g/mol
LogP5.42
Rot. Bonds6

About ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate

ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate (PubChem CID 3109345) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate
PubChem CID3109345
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Nameethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C24H20N4O3/c1-2-31-24(30)18-13-15-19(16-14-18)25-26-22-21(17-9-5-3-6-10-17)27-28(23(22)29)20-11-7-4-8-12-20/h3-16,27H,2H2,1H3/b26-25+
InChIKeyXANXIHQXBJEQIV-OCEACIFDSA-N
XLogP5.42
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid
CID 163347408
2,5-diphenyl-4-[(4-phenyldiazenylphenyl)diazenyl]-1H-pyrazol-3-one
CID 3109349
4-[(4-chlorophenyl)diazenyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 3109320
4-[[5-(4-nitrophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzamide
CID 3109388
4-[(4-ethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135604011
4-[(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid
CID 166597262
3-[[5-(4-methoxyphenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid
CID 135645862
4-[(2-methoxyphenyl)diazenyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 5238721
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzoate
CID 4078979
4-[(4-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 811786
ethyl 4-[1-[5-(2-methoxy-2-oxoethyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135728272

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate?
The IUPAC name of ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate (CID 3109345) is ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate.
What is the SMILES notation for ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate?
The canonical SMILES for ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate is CCOC(=O)c1ccc(/N=N/c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate?
The InChIKey is XANXIHQXBJEQIV-OCEACIFDSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-2-31-24(30)18-13-15-19(16-14-18)25-26-22-21(17-9-5-3-6-10-17)27-28(23(22)29)20-11-7-4-8-12-20/h3-16,27H,2H2,1H3/b26-25+.
What are the key properties of ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate?
ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate has a molecular weight of 412.45 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate is sourced from PubChem (CID 3109345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).