ethyl 4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-2,4-dioxobutanoate

C16H16N2O6S — CID 69379486

IUPACethyl 4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C16H16N2O6S/c1-3-24-16(21)15(20)10-14(19)13-8-9-18(17-13)25(22,23)12-6-4-11(2)5-7-12/h4-9H,3,10H2,1-2H3
InChIKeyBSOQOEIVLMDHAK-UHFFFAOYSA-N
MW364.38 g/mol
LogP1.13
Rot. Bonds7

About ethyl 4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-2,4-dioxobutanoate

ethyl 4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-2,4-dioxobutanoate (PubChem CID 69379486) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is ethyl 4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-2,4-dioxobutanoate
PubChem CID69379486
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Nameethyl 4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C16H16N2O6S/c1-3-24-16(21)15(20)10-14(19)13-8-9-18(17-13)25(22,23)12-6-4-11(2)5-7-12/h4-9H,3,10H2,1-2H3
InChIKeyBSOQOEIVLMDHAK-UHFFFAOYSA-N
XLogP1.13
TPSA112.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-(1-methylpyrazol-3-yl)-2,4-dioxobutanoate
CID 103119226
ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052
methyl 3-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propanoate
CID 19780306
(NE,R)-2-methyl-N-[1-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propylidene]propane-2-sulfinamide
CID 58084255
1-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propan-1-ol
CID 59278348
ethyl 4-(5-methylpyrazin-2-yl)-2,4-dioxobutanoate
CID 23143526
ethyl 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 10851265
methyl 3-iodo-4-[[1-(4-methylphenyl)sulfonylpyrazol-3-yl]methylsulfonyl]benzoate
CID 172616104
ethyl 2-(4-methylphenyl)-2-methylsulfonyloxyiminoacetate
CID 58079029
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate
CID 91099548

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-2,4-dioxobutanoate (CID 69379486) is ethyl 4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)n1.
What is the InChIKey of ethyl 4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-2,4-dioxobutanoate?
The InChIKey is BSOQOEIVLMDHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-3-24-16(21)15(20)10-14(19)13-8-9-18(17-13)25(22,23)12-6-4-11(2)5-7-12/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-2,4-dioxobutanoate?
ethyl 4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-2,4-dioxobutanoate has a molecular weight of 364.38 g/mol, XLogP of 1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-2,4-dioxobutanoate is sourced from PubChem (CID 69379486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).