4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid

C12H12N2O4S — CID 82865282

IUPAC4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
SMILESCn1ccc(CS(=O)(=O)c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C12H12N2O4S/c1-14-7-6-10(13-14)8-19(17,18)11-4-2-9(3-5-11)12(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKeyGDADVWATKLMRDG-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.09
Rot. Bonds4

About 4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid

4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid (PubChem CID 82865282) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
PubChem CID82865282
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
SMILESCn1ccc(CS(=O)(=O)c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C12H12N2O4S/c1-14-7-6-10(13-14)8-19(17,18)11-4-2-9(3-5-11)12(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKeyGDADVWATKLMRDG-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82866210
4-methoxy-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82858201
2-methyl-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline
CID 82881537
2-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline
CID 82881981
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
4-[(3,5-dimethylphenyl)methylsulfonyl]benzoic acid
CID 61030223
5-bromo-2-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82858121
4-[(4-iodophenyl)methylsulfonyl]benzoic acid
CID 65478427
4-[(3-methylphenyl)methylsulfonyl]benzoic acid
CID 24710637
6-[(1-methylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 82865808
2-[4-[(1-methyltriazol-4-yl)methylsulfonyl]phenyl]acetic acid
CID 107043081
2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-(trifluoromethyl)pyridine
CID 167877569

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid (CID 82865282) is 4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid is Cn1ccc(CS(=O)(=O)c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid?
The InChIKey is GDADVWATKLMRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-14-7-6-10(13-14)8-19(17,18)11-4-2-9(3-5-11)12(15)16/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of 4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid?
4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid has a molecular weight of 280.31 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 82865282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).