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

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Related Compounds

(2S)-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]propanoic acid
CID 104876117
1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine
CID 81194141
(2S)-2-amino-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]propanoic acid
CID 107773689
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one
CID 114979104
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(2-chlorophenyl)propanoic acid
CID 79439189
4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-5,5-dimethylhexan-2-one
CID 116608588
1-(1-aminocyclopentyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
CID 116558902
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol
CID 79449846
5-chloro-1-(4-chloro-1,3-dimethylpyrazol-5-yl)pentan-2-one
CID 66045871
3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methylbutan-2-one
CID 116560270
methyl 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]butanoate
CID 66113990
2-bromo-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine
CID 80667336

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).