methyl 3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoate

C13H20N2O4S — CID 67130812

IUPACmethyl 3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoate
SMILESCOC(=O)C(CC1CCCC1)n1cc(S(C)(=O)=O)cn1
InChIInChI=1S/C13H20N2O4S/c1-19-13(16)12(7-10-5-3-4-6-10)15-9-11(8-14-15)20(2,17)18/h8-10,12H,3-7H2,1-2H3
InChIKeyDIDOWKYRQACVIJ-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.58
Rot. Bonds5

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

methyl 3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoate (PubChem CID 67130812) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoate
PubChem CID67130812
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl 3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoate
SMILESCOC(=O)C(CC1CCCC1)n1cc(S(C)(=O)=O)cn1
InChIInChI=1S/C13H20N2O4S/c1-19-13(16)12(7-10-5-3-4-6-10)15-9-11(8-14-15)20(2,17)18/h8-10,12H,3-7H2,1-2H3
InChIKeyDIDOWKYRQACVIJ-UHFFFAOYSA-N
XLogP1.58
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoate?
The IUPAC name of methyl 3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoate (CID 67130812) is methyl 3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoate.
What is the SMILES notation for methyl 3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoate?
The canonical SMILES for methyl 3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoate is COC(=O)C(CC1CCCC1)n1cc(S(C)(=O)=O)cn1.
What is the InChIKey of methyl 3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoate?
The InChIKey is DIDOWKYRQACVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-19-13(16)12(7-10-5-3-4-6-10)15-9-11(8-14-15)20(2,17)18/h8-10,12H,3-7H2,1-2H3.
What are the key properties of methyl 3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoate?
methyl 3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoate has a molecular weight of 300.38 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoate is sourced from PubChem (CID 67130812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).