4-[5-(3-tert-butyl-5-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid

C28H28N2O4S — CID 127049314

IUPAC4-[5-(3-tert-butyl-5-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid
SMILESCc1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C28H28N2O4S/c1-18-14-21(16-22(15-18)28(2,3)4)26-17-25(19-6-8-20(9-7-19)27(31)32)29-30(26)23-10-12-24(13-11-23)35(5,33)34/h6-17H,1-5H3,(H,31,32)
InChIKeyABGSQZNDZKUGFO-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.91
Rot. Bonds5

About 4-[5-(3-tert-butyl-5-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid

4-[5-(3-tert-butyl-5-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid (PubChem CID 127049314) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is 4-[5-(3-tert-butyl-5-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-tert-butyl-5-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid
PubChem CID127049314
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC Name4-[5-(3-tert-butyl-5-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid
SMILESCc1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C28H28N2O4S/c1-18-14-21(16-22(15-18)28(2,3)4)26-17-25(19-6-8-20(9-7-19)27(31)32)29-30(26)23-10-12-24(13-11-23)35(5,33)34/h6-17H,1-5H3,(H,31,32)
InChIKeyABGSQZNDZKUGFO-UHFFFAOYSA-N
XLogP5.91
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-(4-(Aminosulfonyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)benzoic acid
CID 10047220
4-{5-(3-Tert-Butylphenyl)-1-[4-(Methylsulfonyl)phenyl]-1h-Pyrazol-3-Yl}benzoic Acid
CID 121225443
4-[1-(4-Methylsulfonylphenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-3-yl]benzoic acid
CID 127052429
4-[5-(3,5-Di-tert-butylphenyl)-1-[4-(dimethylsulfamoyl)phenyl]pyrazol-3-yl]benzoic Acid
CID 89543344
4-[1-(4-Carbamoylphenyl)-5-(3,5-di-tert-butylphenyl)-1H-pyrazol-3-yl]benzoic acid
CID 89555359
4-[5-(3,5-Di-tert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic Acid
CID 90407674
2''-(5-Ethyl-3,4-diphenyl-pyrazol-1-yl)-biphenyl-3-carboxylic acid
CID 44441314
3-(Benzenesulfonyl)-4-[[1-(carboxymethyl)-5-methyl-3-phenylpyrazol-4-yl]methyl]benzoic acid
CID 76331881
4-[5-(3-Tert-butyl-5-propan-2-ylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid
CID 127048322
3-(4-Methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-5-carboxylic acid;propan-2-ol
CID 16187748
5-(4-Carboxymethylphenyl)-1-(4-methanesulfonylphenyl)-3-trifluoromethyl-1H-pyraz-ole
CID 45484357
4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl](11C)benzoic acid
CID 56673329

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-tert-butyl-5-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(3-tert-butyl-5-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid (CID 127049314) is 4-[5-(3-tert-butyl-5-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-tert-butyl-5-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-tert-butyl-5-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid is Cc1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1.
What is the InChIKey of 4-[5-(3-tert-butyl-5-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid?
The InChIKey is ABGSQZNDZKUGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-18-14-21(16-22(15-18)28(2,3)4)26-17-25(19-6-8-20(9-7-19)27(31)32)29-30(26)23-10-12-24(13-11-23)35(5,33)34/h6-17H,1-5H3,(H,31,32).
What are the key properties of 4-[5-(3-tert-butyl-5-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid?
4-[5-(3-tert-butyl-5-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid has a molecular weight of 488.61 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-tert-butyl-5-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 127049314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).