4-(1-ethylsulfonylpyrazol-4-yl)benzoic acid

C12H12N2O4S — CID 171369159

IUPAC4-(1-ethylsulfonylpyrazol-4-yl)benzoic acid
SMILESCCS(=O)(=O)n1cc(-c2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C12H12N2O4S/c1-2-19(17,18)14-8-11(7-13-14)9-3-5-10(6-4-9)12(15)16/h3-8H,2H2,1H3,(H,15,16)
InChIKeyCECIGOWXTPRPAB-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.45
Rot. Bonds4

About 4-(1-ethylsulfonylpyrazol-4-yl)benzoic acid

4-(1-ethylsulfonylpyrazol-4-yl)benzoic acid (PubChem CID 171369159) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 4-(1-ethylsulfonylpyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(1-ethylsulfonylpyrazol-4-yl)benzoic acid
PubChem CID171369159
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name4-(1-ethylsulfonylpyrazol-4-yl)benzoic acid
SMILESCCS(=O)(=O)n1cc(-c2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C12H12N2O4S/c1-2-19(17,18)14-8-11(7-13-14)9-3-5-10(6-4-9)12(15)16/h3-8H,2H2,1H3,(H,15,16)
InChIKeyCECIGOWXTPRPAB-UHFFFAOYSA-N
XLogP1.45
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(1-ethylsulfonylpyrazol-4-yl)naphthalene-2-carboxylic acid
CID 172868762
4-[1-(isocyanomethyl)pyrazol-4-yl]benzoic acid
CID 167321965
4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid
CID 122555883
4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid
CID 163359312
2-(1-ethylsulfonylpyrazol-4-yl)-5-(trifluoromethoxy)aniline
CID 171391063
ethane;4-phenylbenzoic acid;propane
CID 156791718
4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 142325362
4-(1-cyclopropylsulfonylpyrazol-4-yl)-2,6-dimethylbenzoic acid
CID 172876921
5-(1-ethylpyrazol-4-yl)pyridine-2-carboxylic acid
CID 62958306
4-(2H-triazol-4-yl)benzoic acid
CID 58971816
2-methyl-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]propanoic acid
CID 166242412
4-[6-(diethylamino)-3-pyridinyl]benzoic acid
CID 82123769

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylsulfonylpyrazol-4-yl)benzoic acid?
The IUPAC name of 4-(1-ethylsulfonylpyrazol-4-yl)benzoic acid (CID 171369159) is 4-(1-ethylsulfonylpyrazol-4-yl)benzoic acid.
What is the SMILES notation for 4-(1-ethylsulfonylpyrazol-4-yl)benzoic acid?
The canonical SMILES for 4-(1-ethylsulfonylpyrazol-4-yl)benzoic acid is CCS(=O)(=O)n1cc(-c2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-(1-ethylsulfonylpyrazol-4-yl)benzoic acid?
The InChIKey is CECIGOWXTPRPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-2-19(17,18)14-8-11(7-13-14)9-3-5-10(6-4-9)12(15)16/h3-8H,2H2,1H3,(H,15,16).
What are the key properties of 4-(1-ethylsulfonylpyrazol-4-yl)benzoic acid?
4-(1-ethylsulfonylpyrazol-4-yl)benzoic acid has a molecular weight of 280.31 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylsulfonylpyrazol-4-yl)benzoic acid is sourced from PubChem (CID 171369159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).