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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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).