ethyl 4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzoate

C13H14N4O3 — CID 4078979

IUPACethyl 4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C13H14N4O3/c1-3-20-13(19)9-4-6-10(7-5-9)15-16-11-8(2)14-17-12(11)18/h4-7H,3H2,1-2H3,(H2,14,17,18)/b16-15+
InChIKeyIVZMCXIZDOTDFP-FOCLMDBBSA-N
MW274.28 g/mol
LogP2.60
Rot. Bonds4

About ethyl 4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzoate

ethyl 4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzoate (PubChem CID 4078979) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl 4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzoate
PubChem CID4078979
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Nameethyl 4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C13H14N4O3/c1-3-20-13(19)9-4-6-10(7-5-9)15-16-11-8(2)14-17-12(11)18/h4-7H,3H2,1-2H3,(H2,14,17,18)/b16-15+
InChIKeyIVZMCXIZDOTDFP-FOCLMDBBSA-N
XLogP2.60
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-methyl-4-[[4-[[4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]-1,2-dihydropyrazol-3-one
CID 135406161
4-[(4-iodophenyl)diazenyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 968539
ethyl 4-[(4-formamidophenyl)diazenyl]benzoate
CID 577472
ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate
CID 3109345
ethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 145141087
ethyl 4-(thiophen-2-yldiazenyl)benzoate
CID 102298943
ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
CID 6341789
ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate
CID 139203232
ethyl 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzoate
CID 71344599
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-[(4-but-3-enoxyphenyl)diazenyl]benzoate
CID 165352761
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzoate?
The IUPAC name of ethyl 4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzoate (CID 4078979) is ethyl 4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzoate.
What is the SMILES notation for ethyl 4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzoate?
The canonical SMILES for ethyl 4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzoate is CCOC(=O)c1ccc(/N=N/c2c(C)[nH][nH]c2=O)cc1.
What is the InChIKey of ethyl 4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzoate?
The InChIKey is IVZMCXIZDOTDFP-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-3-20-13(19)9-4-6-10(7-5-9)15-16-11-8(2)14-17-12(11)18/h4-7H,3H2,1-2H3,(H2,14,17,18)/b16-15+.
What are the key properties of ethyl 4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzoate?
ethyl 4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzoate has a molecular weight of 274.28 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]benzoate is sourced from PubChem (CID 4078979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).