1-[2-(4-methylphenyl)sulfonylethyl]pyrazole-4-carboxylic acid

C13H14N2O4S — CID 91343019

IUPAC1-[2-(4-methylphenyl)sulfonylethyl]pyrazole-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)CCn2cc(C(=O)O)cn2)cc1
InChIInChI=1S/C13H14N2O4S/c1-10-2-4-12(5-3-10)20(18,19)7-6-15-9-11(8-14-15)13(16)17/h2-5,8-9H,6-7H2,1H3,(H,16,17)
InChIKeySTQCEHYZJKPOSY-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.36
Rot. Bonds5

About 1-[2-(4-methylphenyl)sulfonylethyl]pyrazole-4-carboxylic acid

1-[2-(4-methylphenyl)sulfonylethyl]pyrazole-4-carboxylic acid (PubChem CID 91343019) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)sulfonylethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)sulfonylethyl]pyrazole-4-carboxylic acid
PubChem CID91343019
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name1-[2-(4-methylphenyl)sulfonylethyl]pyrazole-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)CCn2cc(C(=O)O)cn2)cc1
InChIInChI=1S/C13H14N2O4S/c1-10-2-4-12(5-3-10)20(18,19)7-6-15-9-11(8-14-15)13(16)17/h2-5,8-9H,6-7H2,1H3,(H,16,17)
InChIKeySTQCEHYZJKPOSY-UHFFFAOYSA-N
XLogP1.36
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)sulfonylethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-methylphenyl)sulfonylethyl]pyrazole-4-carboxylic acid (CID 91343019) is 1-[2-(4-methylphenyl)sulfonylethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methylphenyl)sulfonylethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-methylphenyl)sulfonylethyl]pyrazole-4-carboxylic acid is Cc1ccc(S(=O)(=O)CCn2cc(C(=O)O)cn2)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)sulfonylethyl]pyrazole-4-carboxylic acid?
The InChIKey is STQCEHYZJKPOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-10-2-4-12(5-3-10)20(18,19)7-6-15-9-11(8-14-15)13(16)17/h2-5,8-9H,6-7H2,1H3,(H,16,17).
What are the key properties of 1-[2-(4-methylphenyl)sulfonylethyl]pyrazole-4-carboxylic acid?
1-[2-(4-methylphenyl)sulfonylethyl]pyrazole-4-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)sulfonylethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 91343019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).