3-(3-methoxy-2-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid

C12H12N2O5S — CID 117477464

IUPAC3-(3-methoxy-2-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1cccc(-c2cc(C(=O)O)[nH]n2)c1S(C)(=O)=O
InChIInChI=1S/C12H12N2O5S/c1-19-10-5-3-4-7(11(10)20(2,17)18)8-6-9(12(15)16)14-13-8/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyRGVMRHWQYUUNNQ-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.19
Rot. Bonds4

About 3-(3-methoxy-2-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid

3-(3-methoxy-2-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117477464) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-(3-methoxy-2-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxy-2-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117477464
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Name3-(3-methoxy-2-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1cccc(-c2cc(C(=O)O)[nH]n2)c1S(C)(=O)=O
InChIInChI=1S/C12H12N2O5S/c1-19-10-5-3-4-7(11(10)20(2,17)18)8-6-9(12(15)16)14-13-8/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyRGVMRHWQYUUNNQ-UHFFFAOYSA-N
XLogP1.19
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-2-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-methoxy-2-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid (CID 117477464) is 3-(3-methoxy-2-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-methoxy-2-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-methoxy-2-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid is COc1cccc(-c2cc(C(=O)O)[nH]n2)c1S(C)(=O)=O.
What is the InChIKey of 3-(3-methoxy-2-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is RGVMRHWQYUUNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c1-19-10-5-3-4-7(11(10)20(2,17)18)8-6-9(12(15)16)14-13-8/h3-6H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-(3-methoxy-2-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(3-methoxy-2-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 296.30 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-2-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117477464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).