ethyl (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoate

C17H28N2O4S — CID 86710228

IUPACethyl (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoate
SMILESCCOC(=O)[C@@](C)(CCn1cc(C2CCCCC2)cn1)S(C)(=O)=O
InChIInChI=1S/C17H28N2O4S/c1-4-23-16(20)17(2,24(3,21)22)10-11-19-13-15(12-18-19)14-8-6-5-7-9-14/h12-14H,4-11H2,1-3H3/t17-/m1/s1
InChIKeyCRNNBYASINJJKL-QGZVFWFLSA-N
MW356.49 g/mol
LogP2.69
Rot. Bonds7

About ethyl (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoate

ethyl (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoate (PubChem CID 86710228) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is ethyl (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoate
PubChem CID86710228
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Nameethyl (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoate
SMILESCCOC(=O)[C@@](C)(CCn1cc(C2CCCCC2)cn1)S(C)(=O)=O
InChIInChI=1S/C17H28N2O4S/c1-4-23-16(20)17(2,24(3,21)22)10-11-19-13-15(12-18-19)14-8-6-5-7-9-14/h12-14H,4-11H2,1-3H3/t17-/m1/s1
InChIKeyCRNNBYASINJJKL-QGZVFWFLSA-N
XLogP2.69
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoate?
The IUPAC name of ethyl (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoate (CID 86710228) is ethyl (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoate.
What is the SMILES notation for ethyl (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoate?
The canonical SMILES for ethyl (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoate is CCOC(=O)[C@@](C)(CCn1cc(C2CCCCC2)cn1)S(C)(=O)=O.
What is the InChIKey of ethyl (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoate?
The InChIKey is CRNNBYASINJJKL-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-4-23-16(20)17(2,24(3,21)22)10-11-19-13-15(12-18-19)14-8-6-5-7-9-14/h12-14H,4-11H2,1-3H3/t17-/m1/s1.
What are the key properties of ethyl (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoate?
ethyl (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoate has a molecular weight of 356.49 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoate is sourced from PubChem (CID 86710228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).