(2R)-4-(4-cyclopentylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid

C14H22N2O4S — CID 70817619

IUPAC(2R)-4-(4-cyclopentylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid
SMILESC[C@@](CCn1cc(C2CCCC2)cn1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C14H22N2O4S/c1-14(13(17)18,21(2,19)20)7-8-16-10-12(9-15-16)11-5-3-4-6-11/h9-11H,3-8H2,1-2H3,(H,17,18)/t14-/m1/s1
InChIKeyOUGYFKQGDHBHEM-CQSZACIVSA-N
MW314.41 g/mol
LogP1.82
Rot. Bonds6

About (2R)-4-(4-cyclopentylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid

(2R)-4-(4-cyclopentylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid (PubChem CID 70817619) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is (2R)-4-(4-cyclopentylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-cyclopentylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid
PubChem CID70817619
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name(2R)-4-(4-cyclopentylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid
SMILESC[C@@](CCn1cc(C2CCCC2)cn1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C14H22N2O4S/c1-14(13(17)18,21(2,19)20)7-8-16-10-12(9-15-16)11-5-3-4-6-11/h9-11H,3-8H2,1-2H3,(H,17,18)/t14-/m1/s1
InChIKeyOUGYFKQGDHBHEM-CQSZACIVSA-N
XLogP1.82
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-cyclopentylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid?
The IUPAC name of (2R)-4-(4-cyclopentylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid (CID 70817619) is (2R)-4-(4-cyclopentylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid.
What is the SMILES notation for (2R)-4-(4-cyclopentylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid?
The canonical SMILES for (2R)-4-(4-cyclopentylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid is C[C@@](CCn1cc(C2CCCC2)cn1)(C(=O)O)S(C)(=O)=O.
What is the InChIKey of (2R)-4-(4-cyclopentylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid?
The InChIKey is OUGYFKQGDHBHEM-CQSZACIVSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-14(13(17)18,21(2,19)20)7-8-16-10-12(9-15-16)11-5-3-4-6-11/h9-11H,3-8H2,1-2H3,(H,17,18)/t14-/m1/s1.
What are the key properties of (2R)-4-(4-cyclopentylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid?
(2R)-4-(4-cyclopentylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-cyclopentylpyrazol-1-yl)-2-methyl-2-methylsulfonylbutanoic acid is sourced from PubChem (CID 70817619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).