ethyl 2-[1-(4-methylphenyl)sulfonyloxypropan-2-yl]pyrazole-3-carboxylate

C16H20N2O5S — CID 166888921

IUPACethyl 2-[1-(4-methylphenyl)sulfonyloxypropan-2-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccnn1C(C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20N2O5S/c1-4-22-16(19)15-9-10-17-18(15)13(3)11-23-24(20,21)14-7-5-12(2)6-8-14/h5-10,13H,4,11H2,1-3H3
InChIKeyCFGDJWFMOXHIFT-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.33
Rot. Bonds7

About ethyl 2-[1-(4-methylphenyl)sulfonyloxypropan-2-yl]pyrazole-3-carboxylate

ethyl 2-[1-(4-methylphenyl)sulfonyloxypropan-2-yl]pyrazole-3-carboxylate (PubChem CID 166888921) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is ethyl 2-[1-(4-methylphenyl)sulfonyloxypropan-2-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(4-methylphenyl)sulfonyloxypropan-2-yl]pyrazole-3-carboxylate
PubChem CID166888921
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Nameethyl 2-[1-(4-methylphenyl)sulfonyloxypropan-2-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccnn1C(C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20N2O5S/c1-4-22-16(19)15-9-10-17-18(15)13(3)11-23-24(20,21)14-7-5-12(2)6-8-14/h5-10,13H,4,11H2,1-3H3
InChIKeyCFGDJWFMOXHIFT-UHFFFAOYSA-N
XLogP2.33
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2S)-1-aminopropan-2-yl]pyrazole-3-carboxylate;hydrochloride
CID 121293307
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate
CID 13477642
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate
CID 14153954
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
ethyl 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylate
CID 170713356

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-methylphenyl)sulfonyloxypropan-2-yl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 2-[1-(4-methylphenyl)sulfonyloxypropan-2-yl]pyrazole-3-carboxylate (CID 166888921) is ethyl 2-[1-(4-methylphenyl)sulfonyloxypropan-2-yl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-[1-(4-methylphenyl)sulfonyloxypropan-2-yl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-[1-(4-methylphenyl)sulfonyloxypropan-2-yl]pyrazole-3-carboxylate is CCOC(=O)c1ccnn1C(C)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[1-(4-methylphenyl)sulfonyloxypropan-2-yl]pyrazole-3-carboxylate?
The InChIKey is CFGDJWFMOXHIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-4-22-16(19)15-9-10-17-18(15)13(3)11-23-24(20,21)14-7-5-12(2)6-8-14/h5-10,13H,4,11H2,1-3H3.
What are the key properties of ethyl 2-[1-(4-methylphenyl)sulfonyloxypropan-2-yl]pyrazole-3-carboxylate?
ethyl 2-[1-(4-methylphenyl)sulfonyloxypropan-2-yl]pyrazole-3-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-methylphenyl)sulfonyloxypropan-2-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 166888921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).