3-[5-(benzenesulfonylcarbamoyl)-1-[(2,6-dimethylphenyl)methyl]pyrazol-3-yl]benzoic acid

C26H23N3O5S — CID 121251118

IUPAC3-[5-(benzenesulfonylcarbamoyl)-1-[(2,6-dimethylphenyl)methyl]pyrazol-3-yl]benzoic acid
SMILESCc1cccc(C)c1Cn1nc(-c2cccc(C(=O)O)c2)cc1C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H23N3O5S/c1-17-8-6-9-18(2)22(17)16-29-24(25(30)28-35(33,34)21-12-4-3-5-13-21)15-23(27-29)19-10-7-11-20(14-19)26(31)32/h3-15H,16H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyNOIXESRIECIPAZ-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.03
Rot. Bonds7

About 3-[5-(benzenesulfonylcarbamoyl)-1-[(2,6-dimethylphenyl)methyl]pyrazol-3-yl]benzoic acid

3-[5-(benzenesulfonylcarbamoyl)-1-[(2,6-dimethylphenyl)methyl]pyrazol-3-yl]benzoic acid (PubChem CID 121251118) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is 3-[5-(benzenesulfonylcarbamoyl)-1-[(2,6-dimethylphenyl)methyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(benzenesulfonylcarbamoyl)-1-[(2,6-dimethylphenyl)methyl]pyrazol-3-yl]benzoic acid
PubChem CID121251118
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Name3-[5-(benzenesulfonylcarbamoyl)-1-[(2,6-dimethylphenyl)methyl]pyrazol-3-yl]benzoic acid
SMILESCc1cccc(C)c1Cn1nc(-c2cccc(C(=O)O)c2)cc1C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H23N3O5S/c1-17-8-6-9-18(2)22(17)16-29-24(25(30)28-35(33,34)21-12-4-3-5-13-21)15-23(27-29)19-10-7-11-20(14-19)26(31)32/h3-15H,16H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyNOIXESRIECIPAZ-UHFFFAOYSA-N
XLogP4.03
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]pyrazole-5-carboxamide
CID 121253143
N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide
CID 121252916
N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(2-fluorophenyl)pyrazole-5-carboxamide
CID 121253134
N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazole-5-carboxamide;molecular hydrogen
CID 159347294
N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluoro-2-methoxyphenyl)pyrazole-5-carboxamide
CID 121253642
N-(benzenesulfonyl)-3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide
CID 121250562
3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]-N-(1H-indazol-4-ylsulfonyl)pyrazole-5-carboxamide
CID 121252416
3-tert-butyl-N-(2-cyanophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide;3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen
CID 158707968
N-[4-(benzoylsulfamoyl)phenyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 118947290
N-(benzenesulfonyl)-6-fluoro-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxamide
CID 121252418
3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carbonyl chloride;3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen
CID 158511698
N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-(naphthalen-1-ylmethyl)pyrazole-5-carboxamide
CID 121253120

Frequently Asked Questions

What is the IUPAC name of 3-[5-(benzenesulfonylcarbamoyl)-1-[(2,6-dimethylphenyl)methyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-(benzenesulfonylcarbamoyl)-1-[(2,6-dimethylphenyl)methyl]pyrazol-3-yl]benzoic acid (CID 121251118) is 3-[5-(benzenesulfonylcarbamoyl)-1-[(2,6-dimethylphenyl)methyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-(benzenesulfonylcarbamoyl)-1-[(2,6-dimethylphenyl)methyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-(benzenesulfonylcarbamoyl)-1-[(2,6-dimethylphenyl)methyl]pyrazol-3-yl]benzoic acid is Cc1cccc(C)c1Cn1nc(-c2cccc(C(=O)O)c2)cc1C(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[5-(benzenesulfonylcarbamoyl)-1-[(2,6-dimethylphenyl)methyl]pyrazol-3-yl]benzoic acid?
The InChIKey is NOIXESRIECIPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-17-8-6-9-18(2)22(17)16-29-24(25(30)28-35(33,34)21-12-4-3-5-13-21)15-23(27-29)19-10-7-11-20(14-19)26(31)32/h3-15H,16H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 3-[5-(benzenesulfonylcarbamoyl)-1-[(2,6-dimethylphenyl)methyl]pyrazol-3-yl]benzoic acid?
3-[5-(benzenesulfonylcarbamoyl)-1-[(2,6-dimethylphenyl)methyl]pyrazol-3-yl]benzoic acid has a molecular weight of 489.55 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzenesulfonylcarbamoyl)-1-[(2,6-dimethylphenyl)methyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 121251118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).