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

C31H34N2O4S — CID 90407674

IUPAC4-[5-(3,5-ditert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C31H34N2O4S/c1-30(2,3)23-16-22(17-24(18-23)31(4,5)6)28-19-27(20-8-10-21(11-9-20)29(34)35)32-33(28)25-12-14-26(15-13-25)38(7,36)37/h8-19H,1-7H3,(H,34,35)
InChIKeyJPKKWLFMDKVIIR-UHFFFAOYSA-N
MW530.69 g/mol
LogP6.90
Rot. Bonds5

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

4-[5-(3,5-ditert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid (PubChem CID 90407674) has the molecular formula C31H34N2O4S and a molecular weight of 530.69 g/mol. Its IUPAC name is 4-[5-(3,5-ditert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3,5-ditert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid
PubChem CID90407674
Molecular FormulaC31H34N2O4S
Molecular Weight530.69 g/mol
Exact Mass530.22
IUPAC Name4-[5-(3,5-ditert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C31H34N2O4S/c1-30(2,3)23-16-22(17-24(18-23)31(4,5)6)28-19-27(20-8-10-21(11-9-20)29(34)35)32-33(28)25-12-14-26(15-13-25)38(7,36)37/h8-19H,1-7H3,(H,34,35)
InChIKeyJPKKWLFMDKVIIR-UHFFFAOYSA-N
XLogP6.90
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-ditert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(3,5-ditert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid (CID 90407674) is 4-[5-(3,5-ditert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3,5-ditert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(3,5-ditert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid is CC(C)(C)c1cc(-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-(3,5-ditert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid?
The InChIKey is JPKKWLFMDKVIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4S/c1-30(2,3)23-16-22(17-24(18-23)31(4,5)6)28-19-27(20-8-10-21(11-9-20)29(34)35)32-33(28)25-12-14-26(15-13-25)38(7,36)37/h8-19H,1-7H3,(H,34,35).
What are the key properties of 4-[5-(3,5-ditert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid?
4-[5-(3,5-ditert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid has a molecular weight of 530.69 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-ditert-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 90407674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).