[2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxoethyl] 2-methyl-2-(4-methylphenyl)sulfonylpropanoate

C21H28N2O5S — CID 58057143

IUPAC[2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxoethyl] 2-methyl-2-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)C(C)(C)C(=O)OCC(=O)c2cc(C(C)(C)C)nn2C)cc1
InChIInChI=1S/C21H28N2O5S/c1-14-8-10-15(11-9-14)29(26,27)21(5,6)19(25)28-13-17(24)16-12-18(20(2,3)4)22-23(16)7/h8-12H,13H2,1-7H3
InChIKeyRRDXHDACIIFJSY-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.00
Rot. Bonds6

About [2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxoethyl] 2-methyl-2-(4-methylphenyl)sulfonylpropanoate

[2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxoethyl] 2-methyl-2-(4-methylphenyl)sulfonylpropanoate (PubChem CID 58057143) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is [2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxoethyl] 2-methyl-2-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxoethyl] 2-methyl-2-(4-methylphenyl)sulfonylpropanoate
PubChem CID58057143
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name[2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxoethyl] 2-methyl-2-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)C(C)(C)C(=O)OCC(=O)c2cc(C(C)(C)C)nn2C)cc1
InChIInChI=1S/C21H28N2O5S/c1-14-8-10-15(11-9-14)29(26,27)21(5,6)19(25)28-13-17(24)16-12-18(20(2,3)4)22-23(16)7/h8-12H,13H2,1-7H3
InChIKeyRRDXHDACIIFJSY-UHFFFAOYSA-N
XLogP3.00
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxoethyl] 2-methyl-2-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxoethyl] 2-methyl-2-(4-methylphenyl)sulfonylpropanoate (CID 58057143) is [2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxoethyl] 2-methyl-2-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxoethyl] 2-methyl-2-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxoethyl] 2-methyl-2-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)C(C)(C)C(=O)OCC(=O)c2cc(C(C)(C)C)nn2C)cc1.
What is the InChIKey of [2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxoethyl] 2-methyl-2-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is RRDXHDACIIFJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-14-8-10-15(11-9-14)29(26,27)21(5,6)19(25)28-13-17(24)16-12-18(20(2,3)4)22-23(16)7/h8-12H,13H2,1-7H3.
What are the key properties of [2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxoethyl] 2-methyl-2-(4-methylphenyl)sulfonylpropanoate?
[2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxoethyl] 2-methyl-2-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 420.53 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxoethyl] 2-methyl-2-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 58057143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).