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

C15H24N2O2S — CID 58437062

IUPACmethyl (2S)-3-cyclopentyl-2-(4-propan-2-ylsulfanylpyrazol-1-yl)propanoate
SMILESCOC(=O)[C@H](CC1CCCC1)n1cc(SC(C)C)cn1
InChIInChI=1S/C15H24N2O2S/c1-11(2)20-13-9-16-17(10-13)14(15(18)19-3)8-12-6-4-5-7-12/h9-12,14H,4-8H2,1-3H3/t14-/m0/s1
InChIKeyMIBOCXJOMNSELS-AWEZNQCLSA-N
MW296.44 g/mol
LogP3.68
Rot. Bonds6

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

methyl (2S)-3-cyclopentyl-2-(4-propan-2-ylsulfanylpyrazol-1-yl)propanoate (PubChem CID 58437062) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is methyl (2S)-3-cyclopentyl-2-(4-propan-2-ylsulfanylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-cyclopentyl-2-(4-propan-2-ylsulfanylpyrazol-1-yl)propanoate
PubChem CID58437062
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Namemethyl (2S)-3-cyclopentyl-2-(4-propan-2-ylsulfanylpyrazol-1-yl)propanoate
SMILESCOC(=O)[C@H](CC1CCCC1)n1cc(SC(C)C)cn1
InChIInChI=1S/C15H24N2O2S/c1-11(2)20-13-9-16-17(10-13)14(15(18)19-3)8-12-6-4-5-7-12/h9-12,14H,4-8H2,1-3H3/t14-/m0/s1
InChIKeyMIBOCXJOMNSELS-AWEZNQCLSA-N
XLogP3.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-(4-cyclopentylsulfanylpyrazol-1-yl)-3-(oxan-4-yl)propanoate
CID 57964036
Methyl 2-(4-cyclopentylsulfonylpyrazol-1-yl)-3-(oxan-4-yl)propanoate
CID 57964046
Methyl 2-(4-cyclopropylsulfanylpyrazol-1-yl)-3-(oxan-4-yl)propanoate
CID 57964080
(2S)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoic acid
CID 58437065
methyl (2S)-3-cyclopentyl-2-(4-propan-2-ylsulfonylpyrazol-1-yl)propanoate
CID 58437125
Methyl 3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoate
CID 67130812
methyl (2S)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoate
CID 67130814
Methyl 3-cyclopentyl-2-(4-propan-2-ylsulfonylpyrazol-1-yl)propanoate
CID 67130882
Methyl 3-cyclopentyl-2-(4-propan-2-ylsulfanylpyrazol-1-yl)propanoate
CID 67130975
Methyl 3-cyclopentyl-2-(4-ethylsulfonylpyrazol-1-yl)propanoate
CID 67313025
methyl (2S)-3-cyclopentyl-2-(4-ethylsulfonylpyrazol-1-yl)propanoate
CID 67313027
1-(3-Cyclopentyl-1-methoxy-1-oxopropan-2-yl)pyrazole-4-sulfinate
CID 67490055

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-cyclopentyl-2-(4-propan-2-ylsulfanylpyrazol-1-yl)propanoate?
The IUPAC name of methyl (2S)-3-cyclopentyl-2-(4-propan-2-ylsulfanylpyrazol-1-yl)propanoate (CID 58437062) is methyl (2S)-3-cyclopentyl-2-(4-propan-2-ylsulfanylpyrazol-1-yl)propanoate.
What is the SMILES notation for methyl (2S)-3-cyclopentyl-2-(4-propan-2-ylsulfanylpyrazol-1-yl)propanoate?
The canonical SMILES for methyl (2S)-3-cyclopentyl-2-(4-propan-2-ylsulfanylpyrazol-1-yl)propanoate is COC(=O)[C@H](CC1CCCC1)n1cc(SC(C)C)cn1.
What is the InChIKey of methyl (2S)-3-cyclopentyl-2-(4-propan-2-ylsulfanylpyrazol-1-yl)propanoate?
The InChIKey is MIBOCXJOMNSELS-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-11(2)20-13-9-16-17(10-13)14(15(18)19-3)8-12-6-4-5-7-12/h9-12,14H,4-8H2,1-3H3/t14-/m0/s1.
What are the key properties of methyl (2S)-3-cyclopentyl-2-(4-propan-2-ylsulfanylpyrazol-1-yl)propanoate?
methyl (2S)-3-cyclopentyl-2-(4-propan-2-ylsulfanylpyrazol-1-yl)propanoate has a molecular weight of 296.44 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-cyclopentyl-2-(4-propan-2-ylsulfanylpyrazol-1-yl)propanoate is sourced from PubChem (CID 58437062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).