4-benzyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid

C18H16N2O4S — CID 20623727

IUPAC4-benzyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2ncc(Cc3ccccc3)c2C(=O)O)cc1
InChIInChI=1S/C18H16N2O4S/c1-13-7-9-16(10-8-13)25(23,24)20-17(18(21)22)15(12-19-20)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,21,22)
InChIKeyVCOWTXOWGRFQNE-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.72
Rot. Bonds5

About 4-benzyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid

4-benzyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid (PubChem CID 20623727) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 4-benzyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid
PubChem CID20623727
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name4-benzyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2ncc(Cc3ccccc3)c2C(=O)O)cc1
InChIInChI=1S/C18H16N2O4S/c1-13-7-9-16(10-8-13)25(23,24)20-17(18(21)22)15(12-19-20)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,21,22)
InChIKeyVCOWTXOWGRFQNE-UHFFFAOYSA-N
XLogP2.72
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-benzyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzyl-5-methyl-1-(4-methylphenyl)sulfonyl-1,2,4-triazole
CID 11198203
4-iodo-1-(4-methylphenyl)sulfonyl-5-(4-phenylphenyl)pyrazole
CID 164680523
3-methyl-4-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole
CID 175313676
2-methyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylethyl)imidazole
CID 102232968
2-benzyl-N-(4-methylphenyl)sulfonylbenzamide
CID 132940994
benzyl 1-(4-methylphenyl)sulfonyl-5-phenyltriazole-4-carboxylate
CID 134944847
2-[4-benzyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]ethanol
CID 18768681
1-(4-methylphenyl)sulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 17482582
4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 22269445
methane;N-methyl-1-[1-(4-methylphenyl)sulfonyl-2-phenylimidazol-4-yl]methanamine;oxalic acid
CID 159683971
3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione
CID 101393519
2-ethyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylethyl)imidazole
CID 102232970

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid?
The IUPAC name of 4-benzyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid (CID 20623727) is 4-benzyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-benzyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-benzyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid is Cc1ccc(S(=O)(=O)n2ncc(Cc3ccccc3)c2C(=O)O)cc1.
What is the InChIKey of 4-benzyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid?
The InChIKey is VCOWTXOWGRFQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-13-7-9-16(10-8-13)25(23,24)20-17(18(21)22)15(12-19-20)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,21,22).
What are the key properties of 4-benzyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid?
4-benzyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid has a molecular weight of 356.40 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid is sourced from PubChem (CID 20623727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).