methyl (2S)-3-cyclopentyl-2-(4-ethylsulfonylpyrazol-1-yl)propanoate

C14H22N2O4S — CID 67313027

IUPACmethyl (2S)-3-cyclopentyl-2-(4-ethylsulfonylpyrazol-1-yl)propanoate
SMILESCCS(=O)(=O)c1cnn([C@@H](CC2CCCC2)C(=O)OC)c1
InChIInChI=1S/C14H22N2O4S/c1-3-21(18,19)12-9-15-16(10-12)13(14(17)20-2)8-11-6-4-5-7-11/h9-11,13H,3-8H2,1-2H3/t13-/m0/s1
InChIKeyIUKQWQAZSRGXTJ-ZDUSSCGKSA-N
MW314.41 g/mol
LogP1.97
Rot. Bonds6

About methyl (2S)-3-cyclopentyl-2-(4-ethylsulfonylpyrazol-1-yl)propanoate

methyl (2S)-3-cyclopentyl-2-(4-ethylsulfonylpyrazol-1-yl)propanoate (PubChem CID 67313027) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl (2S)-3-cyclopentyl-2-(4-ethylsulfonylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-cyclopentyl-2-(4-ethylsulfonylpyrazol-1-yl)propanoate
PubChem CID67313027
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Namemethyl (2S)-3-cyclopentyl-2-(4-ethylsulfonylpyrazol-1-yl)propanoate
SMILESCCS(=O)(=O)c1cnn([C@@H](CC2CCCC2)C(=O)OC)c1
InChIInChI=1S/C14H22N2O4S/c1-3-21(18,19)12-9-15-16(10-12)13(14(17)20-2)8-11-6-4-5-7-11/h9-11,13H,3-8H2,1-2H3/t13-/m0/s1
InChIKeyIUKQWQAZSRGXTJ-ZDUSSCGKSA-N
XLogP1.97
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-cyclopentyl-2-(4-ethylsulfonylpyrazol-1-yl)propanoate?
The IUPAC name of methyl (2S)-3-cyclopentyl-2-(4-ethylsulfonylpyrazol-1-yl)propanoate (CID 67313027) is methyl (2S)-3-cyclopentyl-2-(4-ethylsulfonylpyrazol-1-yl)propanoate.
What is the SMILES notation for methyl (2S)-3-cyclopentyl-2-(4-ethylsulfonylpyrazol-1-yl)propanoate?
The canonical SMILES for methyl (2S)-3-cyclopentyl-2-(4-ethylsulfonylpyrazol-1-yl)propanoate is CCS(=O)(=O)c1cnn([C@@H](CC2CCCC2)C(=O)OC)c1.
What is the InChIKey of methyl (2S)-3-cyclopentyl-2-(4-ethylsulfonylpyrazol-1-yl)propanoate?
The InChIKey is IUKQWQAZSRGXTJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-3-21(18,19)12-9-15-16(10-12)13(14(17)20-2)8-11-6-4-5-7-11/h9-11,13H,3-8H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (2S)-3-cyclopentyl-2-(4-ethylsulfonylpyrazol-1-yl)propanoate?
methyl (2S)-3-cyclopentyl-2-(4-ethylsulfonylpyrazol-1-yl)propanoate has a molecular weight of 314.41 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-cyclopentyl-2-(4-ethylsulfonylpyrazol-1-yl)propanoate is sourced from PubChem (CID 67313027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).