ethyl 5-oxo-1-phenyl-4-[[4-(2-prop-2-enoxyethoxycarbonyl)phenyl]diazenyl]-4H-pyrazole-3-carboxylate

C24H24N4O6 — CID 3023556

IUPACethyl 5-oxo-1-phenyl-4-[[4-(2-prop-2-enoxyethoxycarbonyl)phenyl]diazenyl]-4H-pyrazole-3-carboxylate
SMILESC=CCOCCOC(=O)c1ccc(/N=N/C2C(=O)N(c3ccccc3)N=C2C(=O)OCC)cc1
InChIInChI=1S/C24H24N4O6/c1-3-14-32-15-16-34-23(30)17-10-12-18(13-11-17)25-26-20-21(24(31)33-4-2)27-28(22(20)29)19-8-6-5-7-9-19/h3,5-13,20H,1,4,14-16H2,2H3/b26-25+
InChIKeyGQFXCJOAOSYUCK-OCEACIFDSA-N
MW464.48 g/mol
LogP3.46
Rot. Bonds11

About ethyl 5-oxo-1-phenyl-4-[[4-(2-prop-2-enoxyethoxycarbonyl)phenyl]diazenyl]-4H-pyrazole-3-carboxylate

ethyl 5-oxo-1-phenyl-4-[[4-(2-prop-2-enoxyethoxycarbonyl)phenyl]diazenyl]-4H-pyrazole-3-carboxylate (PubChem CID 3023556) has the molecular formula C24H24N4O6 and a molecular weight of 464.48 g/mol. Its IUPAC name is ethyl 5-oxo-1-phenyl-4-[[4-(2-prop-2-enoxyethoxycarbonyl)phenyl]diazenyl]-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-1-phenyl-4-[[4-(2-prop-2-enoxyethoxycarbonyl)phenyl]diazenyl]-4H-pyrazole-3-carboxylate
PubChem CID3023556
Molecular FormulaC24H24N4O6
Molecular Weight464.48 g/mol
Exact Mass464.17
IUPAC Nameethyl 5-oxo-1-phenyl-4-[[4-(2-prop-2-enoxyethoxycarbonyl)phenyl]diazenyl]-4H-pyrazole-3-carboxylate
SMILESC=CCOCCOC(=O)c1ccc(/N=N/C2C(=O)N(c3ccccc3)N=C2C(=O)OCC)cc1
InChIInChI=1S/C24H24N4O6/c1-3-14-32-15-16-34-23(30)17-10-12-18(13-11-17)25-26-20-21(24(31)33-4-2)27-28(22(20)29)19-8-6-5-7-9-19/h3,5-13,20H,1,4,14-16H2,2H3/b26-25+
InChIKeyGQFXCJOAOSYUCK-OCEACIFDSA-N
XLogP3.46
TPSA119.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-oxo-4-[[4-(oxolan-2-ylmethoxycarbonyl)phenyl]diazenyl]-1-phenyl-4H-pyrazole-3-carboxylate
CID 3018798
ethyl (4S)-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate
CID 98097952
ethyl (4R)-4-[(2,5-dichlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate
CID 98097961
5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylic acid
CID 88641283
ethyl 4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
CID 2750322
2-prop-2-enoxyethyl 4-ethenylbenzoate
CID 58769638
(4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 98219390
ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate
CID 23446953
N-[4-[[(4R)-3-acetamido-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]phenyl]acetamide
CID 98215311
Acid Yellow 23 Aluminium lake
CID 56843209
(4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98285017
ethyl 4-[(4-but-3-enoxyphenyl)diazenyl]benzoate
CID 165352761

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-1-phenyl-4-[[4-(2-prop-2-enoxyethoxycarbonyl)phenyl]diazenyl]-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-oxo-1-phenyl-4-[[4-(2-prop-2-enoxyethoxycarbonyl)phenyl]diazenyl]-4H-pyrazole-3-carboxylate (CID 3023556) is ethyl 5-oxo-1-phenyl-4-[[4-(2-prop-2-enoxyethoxycarbonyl)phenyl]diazenyl]-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-oxo-1-phenyl-4-[[4-(2-prop-2-enoxyethoxycarbonyl)phenyl]diazenyl]-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-oxo-1-phenyl-4-[[4-(2-prop-2-enoxyethoxycarbonyl)phenyl]diazenyl]-4H-pyrazole-3-carboxylate is C=CCOCCOC(=O)c1ccc(/N=N/C2C(=O)N(c3ccccc3)N=C2C(=O)OCC)cc1.
What is the InChIKey of ethyl 5-oxo-1-phenyl-4-[[4-(2-prop-2-enoxyethoxycarbonyl)phenyl]diazenyl]-4H-pyrazole-3-carboxylate?
The InChIKey is GQFXCJOAOSYUCK-OCEACIFDSA-N. The full InChI is InChI=1S/C24H24N4O6/c1-3-14-32-15-16-34-23(30)17-10-12-18(13-11-17)25-26-20-21(24(31)33-4-2)27-28(22(20)29)19-8-6-5-7-9-19/h3,5-13,20H,1,4,14-16H2,2H3/b26-25+.
What are the key properties of ethyl 5-oxo-1-phenyl-4-[[4-(2-prop-2-enoxyethoxycarbonyl)phenyl]diazenyl]-4H-pyrazole-3-carboxylate?
ethyl 5-oxo-1-phenyl-4-[[4-(2-prop-2-enoxyethoxycarbonyl)phenyl]diazenyl]-4H-pyrazole-3-carboxylate has a molecular weight of 464.48 g/mol, XLogP of 3.46, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-1-phenyl-4-[[4-(2-prop-2-enoxyethoxycarbonyl)phenyl]diazenyl]-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 3023556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).