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

C13H14N2O5S — CID 117495273

IUPAC5-(2-methoxy-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1c(-c2cc(C(=O)O)nn2C)cccc1S(C)(=O)=O
InChIInChI=1S/C13H14N2O5S/c1-15-10(7-9(14-15)13(16)17)8-5-4-6-11(12(8)20-2)21(3,18)19/h4-7H,1-3H3,(H,16,17)
InChIKeyCMNKCFYGWPZRPH-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.20
Rot. Bonds4

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

5-(2-methoxy-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117495273) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 5-(2-methoxy-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxy-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117495273
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name5-(2-methoxy-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1c(-c2cc(C(=O)O)nn2C)cccc1S(C)(=O)=O
InChIInChI=1S/C13H14N2O5S/c1-15-10(7-9(14-15)13(16)17)8-5-4-6-11(12(8)20-2)21(3,18)19/h4-7H,1-3H3,(H,16,17)
InChIKeyCMNKCFYGWPZRPH-UHFFFAOYSA-N
XLogP1.20
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-fluoro-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117480723
5-(2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998005
1-methyl-5-[2-[methyl(methylsulfonyl)amino]phenyl]pyrazole-3-carboxylic acid
CID 117494123
5-(4-methoxy-1-methylindol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117459375
5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117469018
5-(4-chloro-3-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117458112
5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117380089
5-(2-hydroxy-3,4-dimethoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136932005
5-(2-hydroxy-5-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 137003457
5-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 62268890
5-(5-methoxy-1-methylindol-3-yl)-1-methylpyrazole-3-carboxylic acid
CID 115108277
5-[2,4-dimethoxy-3-(methoxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 117491526

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(2-methoxy-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid (CID 117495273) is 5-(2-methoxy-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-methoxy-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2-methoxy-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid is COc1c(-c2cc(C(=O)O)nn2C)cccc1S(C)(=O)=O.
What is the InChIKey of 5-(2-methoxy-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is CMNKCFYGWPZRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-15-10(7-9(14-15)13(16)17)8-5-4-6-11(12(8)20-2)21(3,18)19/h4-7H,1-3H3,(H,16,17).
What are the key properties of 5-(2-methoxy-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(2-methoxy-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117495273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).