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

C13H14N2O5S — CID 82858201

IUPAC4-methoxy-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Cc1ccn(C)n1
InChIInChI=1S/C13H14N2O5S/c1-15-6-5-10(14-15)8-21(18,19)12-7-9(13(16)17)3-4-11(12)20-2/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeySQORYJSJIGZYTR-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.10
Rot. Bonds5

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

4-methoxy-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid (PubChem CID 82858201) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 4-methoxy-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
PubChem CID82858201
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name4-methoxy-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Cc1ccn(C)n1
InChIInChI=1S/C13H14N2O5S/c1-15-6-5-10(14-15)8-21(18,19)12-7-9(13(16)17)3-4-11(12)20-2/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeySQORYJSJIGZYTR-UHFFFAOYSA-N
XLogP1.10
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82866210
4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82865282
3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid
CID 43140684
4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid
CID 159004403
3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid
CID 43323257
4-methoxy-3-pentylsulfonylbenzoic acid
CID 43323245
4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
CID 103034367
5-bromo-2-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82858121
3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
CID 61168021
3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid
CID 115358266
3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
CID 28511770
4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid
CID 61485281

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-methoxy-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid (CID 82858201) is 4-methoxy-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-methoxy-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)Cc1ccn(C)n1.
What is the InChIKey of 4-methoxy-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid?
The InChIKey is SQORYJSJIGZYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-15-6-5-10(14-15)8-21(18,19)12-7-9(13(16)17)3-4-11(12)20-2/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 4-methoxy-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid?
4-methoxy-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid has a molecular weight of 310.33 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 82858201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).