methyl 3-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-methylpropanoate

C13H22N2O4S — CID 65296474

IUPACmethyl 3-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1c(C)nn(CCS(C)(=O)=O)c1C
InChIInChI=1S/C13H22N2O4S/c1-9(13(16)19-4)8-12-10(2)14-15(11(12)3)6-7-20(5,17)18/h9H,6-8H2,1-5H3
InChIKeyGHKJFUXOOMFNKL-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.90
Rot. Bonds6

About methyl 3-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-methylpropanoate

methyl 3-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-methylpropanoate (PubChem CID 65296474) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is methyl 3-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-methylpropanoate
PubChem CID65296474
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Namemethyl 3-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1c(C)nn(CCS(C)(=O)=O)c1C
InChIInChI=1S/C13H22N2O4S/c1-9(13(16)19-4)8-12-10(2)14-15(11(12)3)6-7-20(5,17)18/h9H,6-8H2,1-5H3
InChIKeyGHKJFUXOOMFNKL-UHFFFAOYSA-N
XLogP0.90
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylpropanoate
CID 23005995
methyl (2S,3R)-2-methyl-3-[[(2R)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]sulfamoyl]butanoate
CID 99793754
1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]butan-2-amine
CID 106720927
2-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylpropan-1-amine
CID 79225870
3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde
CID 60915802
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-methylpropanoic acid
CID 65296103
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-(2-methylsulfonylethyl)ethanamine
CID 55088669
1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]butan-2-amine
CID 106720925
methyl 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate
CID 65347882
2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294812
1-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylpropan-1-amine
CID 62729735
N-butan-2-yl-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
CID 126839782

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-methylpropanoate?
The IUPAC name of methyl 3-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-methylpropanoate (CID 65296474) is methyl 3-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-methylpropanoate is COC(=O)C(C)Cc1c(C)nn(CCS(C)(=O)=O)c1C.
What is the InChIKey of methyl 3-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-methylpropanoate?
The InChIKey is GHKJFUXOOMFNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-9(13(16)19-4)8-12-10(2)14-15(11(12)3)6-7-20(5,17)18/h9H,6-8H2,1-5H3.
What are the key properties of methyl 3-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-methylpropanoate?
methyl 3-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-methylpropanoate has a molecular weight of 302.40 g/mol, XLogP of 0.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-methylpropanoate is sourced from PubChem (CID 65296474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).