ethyl 1-(1,3-benzodioxol-5-yl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate

C20H18N2O6S — CID 139617799

IUPACethyl 1-(1,3-benzodioxol-5-yl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H18N2O6S/c1-3-26-20(23)16-11-17(13-4-7-15(8-5-13)29(2,24)25)22(21-16)14-6-9-18-19(10-14)28-12-27-18/h4-11H,3,12H2,1-2H3
InChIKeyOHOMDAUOOFNQQX-UHFFFAOYSA-N
MW414.44 g/mol
LogP2.85
Rot. Bonds5

About ethyl 1-(1,3-benzodioxol-5-yl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate

ethyl 1-(1,3-benzodioxol-5-yl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate (PubChem CID 139617799) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is ethyl 1-(1,3-benzodioxol-5-yl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-benzodioxol-5-yl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
PubChem CID139617799
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Nameethyl 1-(1,3-benzodioxol-5-yl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H18N2O6S/c1-3-26-20(23)16-11-17(13-4-7-15(8-5-13)29(2,24)25)22(21-16)14-6-9-18-19(10-14)28-12-27-18/h4-11H,3,12H2,1-2H3
InChIKeyOHOMDAUOOFNQQX-UHFFFAOYSA-N
XLogP2.85
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
CID 10810302
1-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole
CID 22909693
ethyl 1-(2-bromo-3-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
CID 70268180
ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 158834534
1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
CID 10523251
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
(E)-acetyloxymethoxyimino-[2-[5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carbonyl]oxyethyl-methylamino]-oxidoazanium
CID 24882622
ethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46082509
ethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate
CID 71285314
ethyl 1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 52951154
ethyl 5-(4-ethylphenyl)-1-[4-[methyl(propyl)carbamoyl]phenyl]pyrazole-3-carboxylate
CID 46090761
ethyl 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carboxylate
CID 19886165

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-benzodioxol-5-yl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(1,3-benzodioxol-5-yl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate (CID 139617799) is ethyl 1-(1,3-benzodioxol-5-yl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-benzodioxol-5-yl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(1,3-benzodioxol-5-yl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of ethyl 1-(1,3-benzodioxol-5-yl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate?
The InChIKey is OHOMDAUOOFNQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-3-26-20(23)16-11-17(13-4-7-15(8-5-13)29(2,24)25)22(21-16)14-6-9-18-19(10-14)28-12-27-18/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 1-(1,3-benzodioxol-5-yl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate?
ethyl 1-(1,3-benzodioxol-5-yl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate has a molecular weight of 414.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-benzodioxol-5-yl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 139617799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).