1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid

C10H16N2O4S — CID 43807968

IUPAC1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCCS(=O)(=O)CCn1nc(C)c(C(=O)O)c1C
InChIInChI=1S/C10H16N2O4S/c1-4-17(15,16)6-5-12-8(3)9(10(13)14)7(2)11-12/h4-6H2,1-3H3,(H,13,14)
InChIKeyPMGIPXJHQFTFBA-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.63
Rot. Bonds5

About 1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid

1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid (PubChem CID 43807968) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid
PubChem CID43807968
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCCS(=O)(=O)CCn1nc(C)c(C(=O)O)c1C
InChIInChI=1S/C10H16N2O4S/c1-4-17(15,16)6-5-12-8(3)9(10(13)14)7(2)11-12/h4-6H2,1-3H3,(H,13,14)
InChIKeyPMGIPXJHQFTFBA-UHFFFAOYSA-N
XLogP0.63
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-carboxylic acid
CID 106716858
2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294812
3,5-dimethyl-1-(2-piperazin-1-ylethyl)pyrazole-4-carboxylic acid
CID 82513910
3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-carboxylic acid
CID 112590072
2-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]acetic acid
CID 106726393
3,5-dimethyl-1-(2-methylidenebutyl)pyrazole-4-carboxylic acid
CID 66045019
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-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 19622826
3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazole-4-carboxylic acid
CID 106453864
1-(2-chloroprop-2-enyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565542
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid (CID 43807968) is 1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid is CCS(=O)(=O)CCn1nc(C)c(C(=O)O)c1C.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid?
The InChIKey is PMGIPXJHQFTFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-4-17(15,16)6-5-12-8(3)9(10(13)14)7(2)11-12/h4-6H2,1-3H3,(H,13,14).
What are the key properties of 1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid?
1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid has a molecular weight of 260.31 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 43807968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).