(2S)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoic acid

C12H18N2O4S — CID 58437065

IUPAC(2S)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoic acid
SMILESCS(=O)(=O)c1cnn([C@@H](CC2CCCC2)C(=O)O)c1
InChIInChI=1S/C12H18N2O4S/c1-19(17,18)10-7-13-14(8-10)11(12(15)16)6-9-4-2-3-5-9/h7-9,11H,2-6H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyMHOIZYITHNRBDE-NSHDSACASA-N
MW286.35 g/mol
LogP1.49
Rot. Bonds5

About (2S)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoic acid

(2S)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoic acid (PubChem CID 58437065) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is (2S)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoic acid
PubChem CID58437065
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name(2S)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoic acid
SMILESCS(=O)(=O)c1cnn([C@@H](CC2CCCC2)C(=O)O)c1
InChIInChI=1S/C12H18N2O4S/c1-19(17,18)10-7-13-14(8-10)11(12(15)16)6-9-4-2-3-5-9/h7-9,11H,2-6H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyMHOIZYITHNRBDE-NSHDSACASA-N
XLogP1.49
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoic acid?
The IUPAC name of (2S)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoic acid (CID 58437065) is (2S)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoic acid.
What is the SMILES notation for (2S)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoic acid?
The canonical SMILES for (2S)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoic acid is CS(=O)(=O)c1cnn([C@@H](CC2CCCC2)C(=O)O)c1.
What is the InChIKey of (2S)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoic acid?
The InChIKey is MHOIZYITHNRBDE-NSHDSACASA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-19(17,18)10-7-13-14(8-10)11(12(15)16)6-9-4-2-3-5-9/h7-9,11H,2-6H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoic acid?
(2S)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanoic acid is sourced from PubChem (CID 58437065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).