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

C19H18N4O3 — CID 28148

IUPACethyl 4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/C2C(=O)N(c3ccccc3)N=C2C)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/h4-12,17H,3H2,1-2H3/b21-20+
InChIKeyJBMWOJWZSMCBJJ-QZQOTICOSA-N
MW350.38 g/mol
LogP3.74
Rot. Bonds5

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

ethyl 4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzoate (PubChem CID 28148) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is ethyl 4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzoate
PubChem CID28148
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Nameethyl 4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/C2C(=O)N(c3ccccc3)N=C2C)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/h4-12,17H,3H2,1-2H3/b21-20+
InChIKeyJBMWOJWZSMCBJJ-QZQOTICOSA-N
XLogP3.74
TPSA83.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.74
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'}

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Related Compounds

4-((4,5-Dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo)benzoic acid
CID 35686
ethyl 4-[(2E)-2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazinyl]benzoate
CID 1102888
2-(3-Methyl-5-oxo-4-phenylazo-4,5-dihydro-pyrazol-1-yl)-benzoic acid
CID 3108446
4-[2-(4-Methyl-1-oxo-1H-phthalazin-2-yl)-acetylamino]-benzoic acid methyl ester
CID 599715
4-[2-(4-Methyl-1-oxo-1H-phthalazin-2-yl)-acetylamino]-benzoic acid ethyl ester
CID 1081067
methyl 4-[(2E)-2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazinyl]benzoate
CID 748665
(4-(4-(4-Dimethylaminobenzyliden-1-yl)-3-methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid
CID 776848
2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoic acid
CID 102900
ethyl 4-(5-oxo-3-phenyl-2,5-dihydro-1H-pyrazol-1-yl)benzoate
CID 889901
Methyl 4-(2-{3-[(4-methylphenyl)carbamoyl]-6-oxo-1,6-dihydropyridazin-1-yl}acetamido)benzoate
CID 16033114
ethyl 4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoate;hydrochloride
CID 25112154
Benzoic acid, 4-[2-(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)diazenyl]-, methyl ester
CID 85106

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzoate?
The IUPAC name of ethyl 4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzoate (CID 28148) is ethyl 4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzoate.
What is the SMILES notation for ethyl 4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzoate?
The canonical SMILES for ethyl 4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzoate is CCOC(=O)c1ccc(/N=N/C2C(=O)N(c3ccccc3)N=C2C)cc1.
What is the InChIKey of ethyl 4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzoate?
The InChIKey is JBMWOJWZSMCBJJ-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/h4-12,17H,3H2,1-2H3/b21-20+.
What are the key properties of ethyl 4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzoate?
ethyl 4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzoate has a molecular weight of 350.38 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzoate is sourced from PubChem (CID 28148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).