ethyl 4-(2-hydroxy-4-pyrazol-1-ylphenyl)-2,4-dioxobutanoate

C15H14N2O5 — CID 126484801

IUPACethyl 4-(2-hydroxy-4-pyrazol-1-ylphenyl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccc(-n2cccn2)cc1O
InChIInChI=1S/C15H14N2O5/c1-2-22-15(21)14(20)9-13(19)11-5-4-10(8-12(11)18)17-7-3-6-16-17/h3-8,18H,2,9H2,1H3
InChIKeyXFGIYQKYTYREJJ-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.28
Rot. Bonds6

About ethyl 4-(2-hydroxy-4-pyrazol-1-ylphenyl)-2,4-dioxobutanoate

ethyl 4-(2-hydroxy-4-pyrazol-1-ylphenyl)-2,4-dioxobutanoate (PubChem CID 126484801) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is ethyl 4-(2-hydroxy-4-pyrazol-1-ylphenyl)-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-hydroxy-4-pyrazol-1-ylphenyl)-2,4-dioxobutanoate
PubChem CID126484801
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Nameethyl 4-(2-hydroxy-4-pyrazol-1-ylphenyl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccc(-n2cccn2)cc1O
InChIInChI=1S/C15H14N2O5/c1-2-22-15(21)14(20)9-13(19)11-5-4-10(8-12(11)18)17-7-3-6-16-17/h3-8,18H,2,9H2,1H3
InChIKeyXFGIYQKYTYREJJ-UHFFFAOYSA-N
XLogP1.28
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-aminoacetyl)amino]-4-pyrazol-1-ylbenzoate
CID 67747442
ethyl N-(3-pyrazol-1-ylphenyl)carbamate
CID 61061847
ethyl 4-(4-pyrazol-1-ylphenyl)sulfonylpiperazine-1-carboxylate
CID 45491519
2-methyl-5-pyrazol-1-ylbenzamide
CID 68604626
N-aminohydroxylamine;ethyl 4-pyrazol-1-ylbenzoate;4-pyrazol-1-ylbenzohydrazide
CID 157086437
ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-pyrazol-1-ylbenzoate
CID 169362939
ethyl 2-amino-3-methyl-5-pyrazol-1-ylbenzoate
CID 103415274
ethyl (3S)-3-amino-3-(3-pyrazol-1-ylphenyl)propanoate
CID 140935403
ethyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate
CID 67456360
ethyl 3-amino-3-(3-pyrazol-1-ylphenyl)propanoate
CID 175563002
ethyl 2-hydroxy-3-(3-pyrazol-1-ylphenyl)propanoate
CID 137463417
2-bromo-4-pyrazol-1-ylbenzamide
CID 107282932

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-hydroxy-4-pyrazol-1-ylphenyl)-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-(2-hydroxy-4-pyrazol-1-ylphenyl)-2,4-dioxobutanoate (CID 126484801) is ethyl 4-(2-hydroxy-4-pyrazol-1-ylphenyl)-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-(2-hydroxy-4-pyrazol-1-ylphenyl)-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-(2-hydroxy-4-pyrazol-1-ylphenyl)-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)c1ccc(-n2cccn2)cc1O.
What is the InChIKey of ethyl 4-(2-hydroxy-4-pyrazol-1-ylphenyl)-2,4-dioxobutanoate?
The InChIKey is XFGIYQKYTYREJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-2-22-15(21)14(20)9-13(19)11-5-4-10(8-12(11)18)17-7-3-6-16-17/h3-8,18H,2,9H2,1H3.
What are the key properties of ethyl 4-(2-hydroxy-4-pyrazol-1-ylphenyl)-2,4-dioxobutanoate?
ethyl 4-(2-hydroxy-4-pyrazol-1-ylphenyl)-2,4-dioxobutanoate has a molecular weight of 302.29 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-hydroxy-4-pyrazol-1-ylphenyl)-2,4-dioxobutanoate is sourced from PubChem (CID 126484801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).