3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-carboxylic acid

C11H18N2O4S — CID 106716858

IUPAC3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-carboxylic acid
SMILESCc1nn(CCS(=O)(=O)C(C)C)c(C)c1C(=O)O
InChIInChI=1S/C11H18N2O4S/c1-7(2)18(16,17)6-5-13-9(4)10(11(14)15)8(3)12-13/h7H,5-6H2,1-4H3,(H,14,15)
InChIKeyLONDGFQIKDPXIH-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.02
Rot. Bonds5

About 3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-carboxylic acid

3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-carboxylic acid (PubChem CID 106716858) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-carboxylic acid
PubChem CID106716858
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-carboxylic acid
SMILESCc1nn(CCS(=O)(=O)C(C)C)c(C)c1C(=O)O
InChIInChI=1S/C11H18N2O4S/c1-7(2)18(16,17)6-5-13-9(4)10(11(14)15)8(3)12-13/h7H,5-6H2,1-4H3,(H,14,15)
InChIKeyLONDGFQIKDPXIH-UHFFFAOYSA-N
XLogP1.02
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 43807968
4-(1-chloroethyl)-3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole
CID 106730667
3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazole-4-carboxylic acid
CID 106453864
3,5-dimethyl-1-(2-piperazin-1-ylethyl)pyrazole-4-carboxylic acid
CID 82513910
1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 19622826
3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-carboxylic acid
CID 112590072
1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]butan-2-amine
CID 106720927
1-(2-chloroprop-2-enyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565542
3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazole-4-carboxylic acid
CID 43565544
3,5-dimethyl-1-prop-2-ynylpyrazole-4-carboxylic acid
CID 43565541
1-(2-propan-2-ylsulfonylethyl)indazole-3-carboxylic acid
CID 106726410
3,5-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-4-carboxylic acid
CID 64771130

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-carboxylic acid (CID 106716858) is 3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-carboxylic acid is Cc1nn(CCS(=O)(=O)C(C)C)c(C)c1C(=O)O.
What is the InChIKey of 3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-carboxylic acid?
The InChIKey is LONDGFQIKDPXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-7(2)18(16,17)6-5-13-9(4)10(11(14)15)8(3)12-13/h7H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-carboxylic acid?
3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-carboxylic acid has a molecular weight of 274.34 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 106716858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).