4-[5-(3-tert-butyl-5-propan-2-ylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid

C30H32N2O4S — CID 127048322

IUPAC4-[5-(3-tert-butyl-5-propan-2-ylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid
SMILESCC(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C30H32N2O4S/c1-19(2)22-15-23(17-24(16-22)30(3,4)5)28-18-27(20-7-9-21(10-8-20)29(33)34)31-32(28)25-11-13-26(14-12-25)37(6,35)36/h7-19H,1-6H3,(H,33,34)
InChIKeyIZUIATOTLFSJAY-UHFFFAOYSA-N
MW516.66 g/mol
LogP6.73
Rot. Bonds6

About 4-[5-(3-tert-butyl-5-propan-2-ylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid

4-[5-(3-tert-butyl-5-propan-2-ylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid (PubChem CID 127048322) has the molecular formula C30H32N2O4S and a molecular weight of 516.66 g/mol. Its IUPAC name is 4-[5-(3-tert-butyl-5-propan-2-ylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-tert-butyl-5-propan-2-ylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid
PubChem CID127048322
Molecular FormulaC30H32N2O4S
Molecular Weight516.66 g/mol
Exact Mass516.21
IUPAC Name4-[5-(3-tert-butyl-5-propan-2-ylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid
SMILESCC(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C30H32N2O4S/c1-19(2)22-15-23(17-24(16-22)30(3,4)5)28-18-27(20-7-9-21(10-8-20)29(33)34)31-32(28)25-11-13-26(14-12-25)37(6,35)36/h7-19H,1-6H3,(H,33,34)
InChIKeyIZUIATOTLFSJAY-UHFFFAOYSA-N
XLogP6.73
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 56.73
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
3-(Benzenesulfonyl)-4-[[1-(carboxymethyl)-5-methyl-3-phenylpyrazol-4-yl]methyl]benzoic acid
CID 76331881
4-[5-(3-Tert-butyl-5-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid
CID 127049314
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
4-[5-Difluoromethyl-2-(4-sulfamoyl-phenyl)-2H-pyrazol-3-yl]-benzoic acid
CID 10668272
1-(4-sulfamoyl-phenyl)-5-p-tolyl-1H-pyrazole-3-carboxylic acid
CID 17754942

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-tert-butyl-5-propan-2-ylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(3-tert-butyl-5-propan-2-ylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid (CID 127048322) is 4-[5-(3-tert-butyl-5-propan-2-ylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-tert-butyl-5-propan-2-ylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-tert-butyl-5-propan-2-ylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid is CC(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-tert-butyl-5-propan-2-ylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid?
The InChIKey is IZUIATOTLFSJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4S/c1-19(2)22-15-23(17-24(16-22)30(3,4)5)28-18-27(20-7-9-21(10-8-20)29(33)34)31-32(28)25-11-13-26(14-12-25)37(6,35)36/h7-19H,1-6H3,(H,33,34).
What are the key properties of 4-[5-(3-tert-butyl-5-propan-2-ylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid?
4-[5-(3-tert-butyl-5-propan-2-ylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid has a molecular weight of 516.66 g/mol, XLogP of 6.73, 6 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-propan-2-ylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 127048322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).