N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide

C26H22F3N3O3S — CID 121252916

IUPACN-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide
SMILESCc1cccc(C)c1Cn1nc(-c2ccc(C(F)(F)F)cc2)cc1C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H22F3N3O3S/c1-17-7-6-8-18(2)22(17)16-32-24(25(33)31-36(34,35)21-9-4-3-5-10-21)15-23(30-32)19-11-13-20(14-12-19)26(27,28)29/h3-15H,16H2,1-2H3,(H,31,33)
InChIKeyZIOLQIZOZSTSPB-UHFFFAOYSA-N
MW513.54 g/mol
LogP5.35
Rot. Bonds6

About N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide

N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide (PubChem CID 121252916) has the molecular formula C26H22F3N3O3S and a molecular weight of 513.54 g/mol. Its IUPAC name is N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide
PubChem CID121252916
Molecular FormulaC26H22F3N3O3S
Molecular Weight513.54 g/mol
Exact Mass513.13
IUPAC NameN-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide
SMILESCc1cccc(C)c1Cn1nc(-c2ccc(C(F)(F)F)cc2)cc1C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H22F3N3O3S/c1-17-7-6-8-18(2)22(17)16-32-24(25(33)31-36(34,35)21-9-4-3-5-10-21)15-23(30-32)19-11-13-20(14-12-19)26(27,28)29/h3-15H,16H2,1-2H3,(H,31,33)
InChIKeyZIOLQIZOZSTSPB-UHFFFAOYSA-N
XLogP5.35
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(benzenesulfonylcarbamoyl)-1-[(2,6-dimethylphenyl)methyl]pyrazol-3-yl]benzoic acid
CID 121251118
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-fluoro-2-methoxyphenyl)pyrazole-5-carboxamide
CID 121253642
N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazole-5-carboxamide;molecular hydrogen
CID 159347294
N-(benzenesulfonyl)-3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide
CID 121250562
N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide
CID 121252002
N-(benzenesulfonyl)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 140992498
N-(3-aminophenyl)sulfonyl-3-(2-bicyclo[2.2.1]heptanyl)-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide
CID 121253137
1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 13370512
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
N-(benzenesulfonyl)-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 139453020

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide (CID 121252916) is N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide is Cc1cccc(C)c1Cn1nc(-c2ccc(C(F)(F)F)cc2)cc1C(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide?
The InChIKey is ZIOLQIZOZSTSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3S/c1-17-7-6-8-18(2)22(17)16-32-24(25(33)31-36(34,35)21-9-4-3-5-10-21)15-23(30-32)19-11-13-20(14-12-19)26(27,28)29/h3-15H,16H2,1-2H3,(H,31,33).
What are the key properties of N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide?
N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide has a molecular weight of 513.54 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 121252916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).