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

C19H18N4O3 — CID 1102888

IUPACethyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C19H18N4O3/c1-3-26-19(25)14-9-11-15(12-10-14)20-21-17-13(2)22-23(18(17)24)16-7-5-4-6-8-16/h4-12,22H,3H2,1-2H3/b21-20+
InChIKeyAZJDYKRGCOOWDF-QZQOTICOSA-N
MW350.38 g/mol
LogP4.07
Rot. Bonds5

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

ethyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate (PubChem CID 1102888) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is ethyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate
PubChem CID1102888
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Nameethyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C19H18N4O3/c1-3-26-19(25)14-9-11-15(12-10-14)20-21-17-13(2)22-23(18(17)24)16-7-5-4-6-8-16/h4-12,22H,3H2,1-2H3/b21-20+
InChIKeyAZJDYKRGCOOWDF-QZQOTICOSA-N
XLogP4.07
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 54.07
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

Ethyl 4-((2-(1-piperidinyl)acetyl)amino)benzoate
CID 3300
Ethyl 4-(benzoylamino)benzoate
CID 12914
4-Phenylacetylamino-benzoic acid methyl ester
CID 669121
o-(5-Hydroxy-3-methyl-1-phenyl-4-pyrazolylazo)benzoic acid
CID 162386
Ethyl 4-[(2-methylbenzoyl)amino]benzoate
CID 689910
Butyl 4-acetamidobenzoate
CID 2298826
4-[(E)-2-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-diazenyl]benzoic acid
CID 748785
4-[2-(4-Methoxycarbonylphenyl)iminohydrazinyl]benzoic acid methyl ester
CID 584988
3-[(2E)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)hydrazinyl]benzoic acid
CID 682543
Methyl 4-[[2-[cyclohexyl(ethyl)amino]acetyl]amino]benzoate
CID 2338850
2-Phenylethyl 4-acetamidobenzoate
CID 2449194
methyl 4-[(N-phenylglycyl)amino]benzoate
CID 2969765

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate?
The IUPAC name of ethyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate (CID 1102888) is ethyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate.
What is the SMILES notation for ethyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate?
The canonical SMILES for ethyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate is CCOC(=O)c1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of ethyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate?
The InChIKey is AZJDYKRGCOOWDF-QZQOTICOSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-3-26-19(25)14-9-11-15(12-10-14)20-21-17-13(2)22-23(18(17)24)16-7-5-4-6-8-16/h4-12,22H,3H2,1-2H3/b21-20+.
What are the key properties of ethyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate?
ethyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate has a molecular weight of 350.38 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate is sourced from PubChem (CID 1102888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).