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

C27H26N2O4S — CID 121225443

IUPAC4-[5-(3-tert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid
SMILESCC(C)(C)c1cccc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C27H26N2O4S/c1-27(2,3)21-7-5-6-20(16-21)25-17-24(18-8-10-19(11-9-18)26(30)31)28-29(25)22-12-14-23(15-13-22)34(4,32)33/h5-17H,1-4H3,(H,30,31)
InChIKeyHPXXLUZXJROKDE-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.61
Rot. Bonds5

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

4-[5-(3-tert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid (PubChem CID 121225443) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is 4-[5-(3-tert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-tert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid
PubChem CID121225443
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Name4-[5-(3-tert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid
SMILESCC(C)(C)c1cccc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C27H26N2O4S/c1-27(2,3)21-7-5-6-20(16-21)25-17-24(18-8-10-19(11-9-18)26(30)31)28-29(25)22-12-14-23(15-13-22)34(4,32)33/h5-17H,1-4H3,(H,30,31)
InChIKeyHPXXLUZXJROKDE-UHFFFAOYSA-N
XLogP5.61
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.61
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-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(3-tert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid (CID 121225443) is 4-[5-(3-tert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-tert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-tert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid is CC(C)(C)c1cccc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 4-[5-(3-tert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid?
The InChIKey is HPXXLUZXJROKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-27(2,3)21-7-5-6-20(16-21)25-17-24(18-8-10-19(11-9-18)26(30)31)28-29(25)22-12-14-23(15-13-22)34(4,32)33/h5-17H,1-4H3,(H,30,31).
What are the key properties of 4-[5-(3-tert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid?
4-[5-(3-tert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid has a molecular weight of 474.58 g/mol, XLogP of 5.61, 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-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 121225443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).