ethyl 4-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 3-(4-cyanophenyl)-1H-pyrazole-5-carboxylate

C26H22N4O6 — CID 157184900

IUPACethyl 4-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 3-(4-cyanophenyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)C(=O)C=C(O)c1ccc(C#N)cc1.CCOC(=O)c1cc(-c2ccc(C#N)cc2)n[nH]1
InChIInChI=1S/C13H11N3O2.C13H11NO4/c1-2-18-13(17)12-7-11(15-16-12)10-5-3-9(8-14)4-6-10;1-2-18-13(17)12(16)7-11(15)10-5-3-9(8-14)4-6-10/h3-7H,2H2,1H3,(H,15,16);3-7,15H,2H2,1H3
InChIKeySMCUAGSBVKVGJR-UHFFFAOYSA-N
MW486.48 g/mol
LogP3.71
Rot. Bonds7

About ethyl 4-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 3-(4-cyanophenyl)-1H-pyrazole-5-carboxylate

ethyl 4-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 3-(4-cyanophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 157184900) has the molecular formula C26H22N4O6 and a molecular weight of 486.48 g/mol. Its IUPAC name is ethyl 4-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 3-(4-cyanophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 3-(4-cyanophenyl)-1H-pyrazole-5-carboxylate
PubChem CID157184900
Molecular FormulaC26H22N4O6
Molecular Weight486.48 g/mol
Exact Mass486.15
IUPAC Nameethyl 4-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 3-(4-cyanophenyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)C(=O)C=C(O)c1ccc(C#N)cc1.CCOC(=O)c1cc(-c2ccc(C#N)cc2)n[nH]1
InChIInChI=1S/C13H11N3O2.C13H11NO4/c1-2-18-13(17)12-7-11(15-16-12)10-5-3-9(8-14)4-6-10;1-2-18-13(17)12(16)7-11(15)10-5-3-9(8-14)4-6-10/h3-7H,2H2,1H3,(H,15,16);3-7,15H,2H2,1H3
InChIKeySMCUAGSBVKVGJR-UHFFFAOYSA-N
XLogP3.71
TPSA166.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 818267
1H-Pyrazole-3-carboxylic acid, 5-phenyl-, ethyl ester
CID 138628
methyl 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 2060300
3-(4-ethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 3524248
[2-(4-ethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2116799
4-[[3-(4-cyanophenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 71451737
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2638049
ethyl 3-benzoyl-4-phenyl-1H-pyrazole-5-carboxylate
CID 739114
5-Biphenyl-4-yl-1H-pyrazole-3-carboxylic acid
CID 3880862
5-(4-Butylphenyl)-1H-pyrazole-3-carboxylic acid
CID 4385933
benzyl 5-phenyl-1H-pyrazole-3-carboxylate
CID 8171208
4-[[3-(4-carboxyphenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 71453562

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 3-(4-cyanophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 3-(4-cyanophenyl)-1H-pyrazole-5-carboxylate (CID 157184900) is ethyl 4-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 3-(4-cyanophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 3-(4-cyanophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 3-(4-cyanophenyl)-1H-pyrazole-5-carboxylate is CCOC(=O)C(=O)C=C(O)c1ccc(C#N)cc1.CCOC(=O)c1cc(-c2ccc(C#N)cc2)n[nH]1.
What is the InChIKey of ethyl 4-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 3-(4-cyanophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is SMCUAGSBVKVGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2.C13H11NO4/c1-2-18-13(17)12-7-11(15-16-12)10-5-3-9(8-14)4-6-10;1-2-18-13(17)12(16)7-11(15)10-5-3-9(8-14)4-6-10/h3-7H,2H2,1H3,(H,15,16);3-7,15H,2H2,1H3.
What are the key properties of ethyl 4-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 3-(4-cyanophenyl)-1H-pyrazole-5-carboxylate?
ethyl 4-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 3-(4-cyanophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 486.48 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 3-(4-cyanophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 157184900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).