2-[(1-cyclopentylpyrazol-3-yl)methylsulfinyl]-3-methylbutanoic acid

C14H22N2O3S — CID 105355745

IUPAC2-[(1-cyclopentylpyrazol-3-yl)methylsulfinyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)Cc1ccn(C2CCCC2)n1
InChIInChI=1S/C14H22N2O3S/c1-10(2)13(14(17)18)20(19)9-11-7-8-16(15-11)12-5-3-4-6-12/h7-8,10,12-13H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyXATRPEKRPXNXPJ-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.36
Rot. Bonds6

About 2-[(1-cyclopentylpyrazol-3-yl)methylsulfinyl]-3-methylbutanoic acid

2-[(1-cyclopentylpyrazol-3-yl)methylsulfinyl]-3-methylbutanoic acid (PubChem CID 105355745) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[(1-cyclopentylpyrazol-3-yl)methylsulfinyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(1-cyclopentylpyrazol-3-yl)methylsulfinyl]-3-methylbutanoic acid
PubChem CID105355745
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name2-[(1-cyclopentylpyrazol-3-yl)methylsulfinyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)Cc1ccn(C2CCCC2)n1
InChIInChI=1S/C14H22N2O3S/c1-10(2)13(14(17)18)20(19)9-11-7-8-16(15-11)12-5-3-4-6-12/h7-8,10,12-13H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyXATRPEKRPXNXPJ-UHFFFAOYSA-N
XLogP2.36
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1-cyclopentylpyrazol-3-yl)methylsulfinyl]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopentylpyrazol-3-yl)methylsulfinyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(1-cyclopentylpyrazol-3-yl)methylsulfinyl]-3-methylbutanoic acid (CID 105355745) is 2-[(1-cyclopentylpyrazol-3-yl)methylsulfinyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(1-cyclopentylpyrazol-3-yl)methylsulfinyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(1-cyclopentylpyrazol-3-yl)methylsulfinyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)S(=O)Cc1ccn(C2CCCC2)n1.
What is the InChIKey of 2-[(1-cyclopentylpyrazol-3-yl)methylsulfinyl]-3-methylbutanoic acid?
The InChIKey is XATRPEKRPXNXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-10(2)13(14(17)18)20(19)9-11-7-8-16(15-11)12-5-3-4-6-12/h7-8,10,12-13H,3-6,9H2,1-2H3,(H,17,18).
What are the key properties of 2-[(1-cyclopentylpyrazol-3-yl)methylsulfinyl]-3-methylbutanoic acid?
2-[(1-cyclopentylpyrazol-3-yl)methylsulfinyl]-3-methylbutanoic acid has a molecular weight of 298.41 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopentylpyrazol-3-yl)methylsulfinyl]-3-methylbutanoic acid is sourced from PubChem (CID 105355745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).