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

C24H24N4O6 — CID 3018798

IUPACethyl 5-oxo-4-[[4-(oxolan-2-ylmethoxycarbonyl)phenyl]diazenyl]-1-phenyl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(=O)C1/N=N/c1ccc(C(=O)OCC2CCCO2)cc1
InChIInChI=1S/C24H24N4O6/c1-2-32-24(31)21-20(22(29)28(27-21)18-7-4-3-5-8-18)26-25-17-12-10-16(11-13-17)23(30)34-15-19-9-6-14-33-19/h3-5,7-8,10-13,19-20H,2,6,9,14-15H2,1H3/b26-25+
InChIKeyBJTYTOCUTGTXKZ-OCEACIFDSA-N
MW464.48 g/mol
LogP3.44
Rot. Bonds8

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

ethyl 5-oxo-4-[[4-(oxolan-2-ylmethoxycarbonyl)phenyl]diazenyl]-1-phenyl-4H-pyrazole-3-carboxylate (PubChem CID 3018798) has the molecular formula C24H24N4O6 and a molecular weight of 464.48 g/mol. Its IUPAC name is ethyl 5-oxo-4-[[4-(oxolan-2-ylmethoxycarbonyl)phenyl]diazenyl]-1-phenyl-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-4-[[4-(oxolan-2-ylmethoxycarbonyl)phenyl]diazenyl]-1-phenyl-4H-pyrazole-3-carboxylate
PubChem CID3018798
Molecular FormulaC24H24N4O6
Molecular Weight464.48 g/mol
Exact Mass464.17
IUPAC Nameethyl 5-oxo-4-[[4-(oxolan-2-ylmethoxycarbonyl)phenyl]diazenyl]-1-phenyl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(=O)C1/N=N/c1ccc(C(=O)OCC2CCCO2)cc1
InChIInChI=1S/C24H24N4O6/c1-2-32-24(31)21-20(22(29)28(27-21)18-7-4-3-5-8-18)26-25-17-12-10-16(11-13-17)23(30)34-15-19-9-6-14-33-19/h3-5,7-8,10-13,19-20H,2,6,9,14-15H2,1H3/b26-25+
InChIKeyBJTYTOCUTGTXKZ-OCEACIFDSA-N
XLogP3.44
TPSA119.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 53.44
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': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-oxo-1-phenyl-4-[[4-(2-prop-2-enoxyethoxycarbonyl)phenyl]diazenyl]-4H-pyrazole-3-carboxylate
CID 3023556
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
[(2R)-oxolan-2-yl]methyl 2-amino-1-(4-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 40852214
bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate
CID 67831288
oxolan-2-ylmethyl 4-aminobenzoate
CID 21240891
oxolan-2-ylmethyl pyridine-4-carboxylate
CID 533036
ethyl 4-[[N-benzoyl-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
CID 94089740
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-phenylbenzoate
CID 17201510
[(2R)-oxolan-2-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 2375035
oxolan-2-ylmethyl 4-[2-(4-phenylphenoxy)propanoyloxy]benzoate
CID 17201593
2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 6421085

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-4-[[4-(oxolan-2-ylmethoxycarbonyl)phenyl]diazenyl]-1-phenyl-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-oxo-4-[[4-(oxolan-2-ylmethoxycarbonyl)phenyl]diazenyl]-1-phenyl-4H-pyrazole-3-carboxylate (CID 3018798) is ethyl 5-oxo-4-[[4-(oxolan-2-ylmethoxycarbonyl)phenyl]diazenyl]-1-phenyl-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-oxo-4-[[4-(oxolan-2-ylmethoxycarbonyl)phenyl]diazenyl]-1-phenyl-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-oxo-4-[[4-(oxolan-2-ylmethoxycarbonyl)phenyl]diazenyl]-1-phenyl-4H-pyrazole-3-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(=O)C1/N=N/c1ccc(C(=O)OCC2CCCO2)cc1.
What is the InChIKey of ethyl 5-oxo-4-[[4-(oxolan-2-ylmethoxycarbonyl)phenyl]diazenyl]-1-phenyl-4H-pyrazole-3-carboxylate?
The InChIKey is BJTYTOCUTGTXKZ-OCEACIFDSA-N. The full InChI is InChI=1S/C24H24N4O6/c1-2-32-24(31)21-20(22(29)28(27-21)18-7-4-3-5-8-18)26-25-17-12-10-16(11-13-17)23(30)34-15-19-9-6-14-33-19/h3-5,7-8,10-13,19-20H,2,6,9,14-15H2,1H3/b26-25+.
What are the key properties of ethyl 5-oxo-4-[[4-(oxolan-2-ylmethoxycarbonyl)phenyl]diazenyl]-1-phenyl-4H-pyrazole-3-carboxylate?
ethyl 5-oxo-4-[[4-(oxolan-2-ylmethoxycarbonyl)phenyl]diazenyl]-1-phenyl-4H-pyrazole-3-carboxylate has a molecular weight of 464.48 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-4-[[4-(oxolan-2-ylmethoxycarbonyl)phenyl]diazenyl]-1-phenyl-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 3018798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).