2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-3-methylbutanoic acid

C11H17ClN2O4S — CID 105354692

IUPAC2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-3-methylbutanoic acid
SMILESCc1nn(C)c(CS(=O)(=O)C(C(=O)O)C(C)C)c1Cl
InChIInChI=1S/C11H17ClN2O4S/c1-6(2)10(11(15)16)19(17,18)5-8-9(12)7(3)13-14(8)4/h6,10H,5H2,1-4H3,(H,15,16)
InChIKeyJGKITUXJYQEQEX-UHFFFAOYSA-N
MW308.79 g/mol
LogP1.41
Rot. Bonds5

About 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-3-methylbutanoic acid

2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-3-methylbutanoic acid (PubChem CID 105354692) has the molecular formula C11H17ClN2O4S and a molecular weight of 308.79 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-3-methylbutanoic acid
PubChem CID105354692
Molecular FormulaC11H17ClN2O4S
Molecular Weight308.79 g/mol
Exact Mass308.06
IUPAC Name2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-3-methylbutanoic acid
SMILESCc1nn(C)c(CS(=O)(=O)C(C(=O)O)C(C)C)c1Cl
InChIInChI=1S/C11H17ClN2O4S/c1-6(2)10(11(15)16)19(17,18)5-8-9(12)7(3)13-14(8)4/h6,10H,5H2,1-4H3,(H,15,16)
InChIKeyJGKITUXJYQEQEX-UHFFFAOYSA-N
XLogP1.41
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-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-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-3-methylbutanoic acid (CID 105354692) is 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-3-methylbutanoic acid is Cc1nn(C)c(CS(=O)(=O)C(C(=O)O)C(C)C)c1Cl.
What is the InChIKey of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-3-methylbutanoic acid?
The InChIKey is JGKITUXJYQEQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O4S/c1-6(2)10(11(15)16)19(17,18)5-8-9(12)7(3)13-14(8)4/h6,10H,5H2,1-4H3,(H,15,16).
What are the key properties of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-3-methylbutanoic acid?
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-3-methylbutanoic acid has a molecular weight of 308.79 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-3-methylbutanoic acid is sourced from PubChem (CID 105354692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).