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

C26H22F3N3O3S — CID 121252231

IUPACN-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide
SMILESCc1cccc(C)c1Cn1nc(-c2cccc(C(F)(F)F)c2)cc1C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H22F3N3O3S/c1-17-8-6-9-18(2)22(17)16-32-24(25(33)31-36(34,35)21-12-4-3-5-13-21)15-23(30-32)19-10-7-11-20(14-19)26(27,28)29/h3-15H,16H2,1-2H3,(H,31,33)
InChIKeyGBBDHGDTJKJPKP-UHFFFAOYSA-N
MW513.54 g/mol
LogP5.35
Rot. Bonds6

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

N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide (PubChem CID 121252231) 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-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide
PubChem CID121252231
Molecular FormulaC26H22F3N3O3S
Molecular Weight513.54 g/mol
Exact Mass513.13
IUPAC NameN-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide
SMILESCc1cccc(C)c1Cn1nc(-c2cccc(C(F)(F)F)c2)cc1C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H22F3N3O3S/c1-17-8-6-9-18(2)22(17)16-32-24(25(33)31-36(34,35)21-12-4-3-5-13-21)15-23(30-32)19-10-7-11-20(14-19)26(27,28)29/h3-15H,16H2,1-2H3,(H,31,33)
InChIKeyGBBDHGDTJKJPKP-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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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide (CID 121252231) is N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide is Cc1cccc(C)c1Cn1nc(-c2cccc(C(F)(F)F)c2)cc1C(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide?
The InChIKey is GBBDHGDTJKJPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3S/c1-17-8-6-9-18(2)22(17)16-32-24(25(33)31-36(34,35)21-12-4-3-5-13-21)15-23(30-32)19-10-7-11-20(14-19)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-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide?
N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(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-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 121252231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).