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

C13H14N2O4S — CID 43323466

IUPAC4-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cnn(C)c1
InChIInChI=1S/C13H14N2O4S/c1-9-3-4-11(13(16)17)5-12(9)20(18,19)8-10-6-14-15(2)7-10/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyABJBEIATFWJXGO-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.40
Rot. Bonds4

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

4-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]benzoic acid (PubChem CID 43323466) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 4-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]benzoic acid
PubChem CID43323466
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name4-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cnn(C)c1
InChIInChI=1S/C13H14N2O4S/c1-9-3-4-11(13(16)17)5-12(9)20(18,19)8-10-6-14-15(2)7-10/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyABJBEIATFWJXGO-UHFFFAOYSA-N
XLogP1.40
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid
CID 43140792
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]-4-methylbenzoic acid
CID 43524935
3-[(1-ethylpyrazol-4-yl)methylsulfonyl]-4-fluorobenzoic acid
CID 62127980
3-chlorosulfonyl-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
CID 62127414
3-(carboxymethylsulfonyl)-4-methylbenzoic acid
CID 82365764
4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
CID 43323469
3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid
CID 43140809
4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624593
3-(2-bromoprop-2-enylsulfonyl)-4-methylbenzoic acid
CID 60873963
2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116691561
5-[methyl-[(1-methylpyrazol-4-yl)methyl]sulfamoyl]thiophene-3-carboxylic acid
CID 60681316
4-fluoro-3-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid
CID 102881270

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]benzoic acid (CID 43323466) is 4-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]benzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cnn(C)c1.
What is the InChIKey of 4-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]benzoic acid?
The InChIKey is ABJBEIATFWJXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-9-3-4-11(13(16)17)5-12(9)20(18,19)8-10-6-14-15(2)7-10/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 4-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]benzoic acid?
4-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]benzoic acid has a molecular weight of 294.33 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 43323466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).