5-(2-hydroxy-5-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid

C12H12N2O5S — CID 137003457

IUPAC5-(2-hydroxy-5-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc(S(C)(=O)=O)ccc1O
InChIInChI=1S/C12H12N2O5S/c1-14-10(6-9(13-14)12(16)17)8-5-7(20(2,18)19)3-4-11(8)15/h3-6,15H,1-2H3,(H,16,17)
InChIKeyKJHZUMYLPZQZQX-UHFFFAOYSA-N
MW296.30 g/mol
LogP0.89
Rot. Bonds3

About 5-(2-hydroxy-5-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid

5-(2-hydroxy-5-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 137003457) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is 5-(2-hydroxy-5-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-hydroxy-5-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID137003457
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Name5-(2-hydroxy-5-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc(S(C)(=O)=O)ccc1O
InChIInChI=1S/C12H12N2O5S/c1-14-10(6-9(13-14)12(16)17)8-5-7(20(2,18)19)3-4-11(8)15/h3-6,15H,1-2H3,(H,16,17)
InChIKeyKJHZUMYLPZQZQX-UHFFFAOYSA-N
XLogP0.89
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-hydroxy-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998006
5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136942334
5-(2-hydroxy-5-morpholin-4-ylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136966493
5-(2-fluoro-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117480723
1-methyl-5-[2-[methyl(methylsulfonyl)amino]phenyl]pyrazole-3-carboxylic acid
CID 117494123
5-(2-methoxy-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117495273
5-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 62268890
5-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-1-methylpyrazole-3-carboxylic acid
CID 135547041
5-(2-chloro-3-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117420559
5-(3-fluoro-2-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998100
5-(4-hydroxy-1-methylindol-3-yl)-1-methylpyrazole-3-carboxylic acid
CID 115108344
5-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 117449714

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-5-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(2-hydroxy-5-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid (CID 137003457) is 5-(2-hydroxy-5-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-hydroxy-5-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2-hydroxy-5-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1cc(S(C)(=O)=O)ccc1O.
What is the InChIKey of 5-(2-hydroxy-5-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is KJHZUMYLPZQZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c1-14-10(6-9(13-14)12(16)17)8-5-7(20(2,18)19)3-4-11(8)15/h3-6,15H,1-2H3,(H,16,17).
What are the key properties of 5-(2-hydroxy-5-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(2-hydroxy-5-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 296.30 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-5-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 137003457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).