3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid

C12H12N2O4S — CID 61494754

IUPAC3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)CCn2cccn2)c1
InChIInChI=1S/C12H12N2O4S/c15-12(16)10-3-1-4-11(9-10)19(17,18)8-7-14-6-2-5-13-14/h1-6,9H,7-8H2,(H,15,16)
InChIKeyRCACYDDMCSLYFB-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.06
Rot. Bonds5

About 3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid

3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid (PubChem CID 61494754) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid
PubChem CID61494754
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)CCn2cccn2)c1
InChIInChI=1S/C12H12N2O4S/c15-12(16)10-3-1-4-11(9-10)19(17,18)8-7-14-6-2-5-13-14/h1-6,9H,7-8H2,(H,15,16)
InChIKeyRCACYDDMCSLYFB-UHFFFAOYSA-N
XLogP1.06
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 43140519
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CID 43322983
1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole
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3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid
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3-(pyrazol-1-ylmethoxy)benzoic acid
CID 19618612
3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid
CID 106206466
1-[3-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylphenyl]ethanone
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CID 87378552
CID 87378552

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid?
The IUPAC name of 3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid (CID 61494754) is 3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid.
What is the SMILES notation for 3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid?
The canonical SMILES for 3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid is O=C(O)c1cccc(S(=O)(=O)CCn2cccn2)c1.
What is the InChIKey of 3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid?
The InChIKey is RCACYDDMCSLYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c15-12(16)10-3-1-4-11(9-10)19(17,18)8-7-14-6-2-5-13-14/h1-6,9H,7-8H2,(H,15,16).
What are the key properties of 3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid?
3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid has a molecular weight of 280.31 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid is sourced from PubChem (CID 61494754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).