N-(benzenesulfonyl)-3-tert-butyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide

C23H24F3N3O3S — CID 121251155

IUPACN-(benzenesulfonyl)-3-tert-butyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESCc1ccc(C(F)(F)F)c(Cn2nc(C(C)(C)C)cc2C(=O)NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H24F3N3O3S/c1-15-10-11-18(23(24,25)26)16(12-15)14-29-19(13-20(27-29)22(2,3)4)21(30)28-33(31,32)17-8-6-5-7-9-17/h5-13H,14H2,1-4H3,(H,28,30)
InChIKeyLCQGBEHEJFTNLE-UHFFFAOYSA-N
MW479.52 g/mol
LogP4.67
Rot. Bonds5

About N-(benzenesulfonyl)-3-tert-butyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide

N-(benzenesulfonyl)-3-tert-butyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (PubChem CID 121251155) has the molecular formula C23H24F3N3O3S and a molecular weight of 479.52 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-tert-butyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-tert-butyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
PubChem CID121251155
Molecular FormulaC23H24F3N3O3S
Molecular Weight479.52 g/mol
Exact Mass479.15
IUPAC NameN-(benzenesulfonyl)-3-tert-butyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESCc1ccc(C(F)(F)F)c(Cn2nc(C(C)(C)C)cc2C(=O)NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H24F3N3O3S/c1-15-10-11-18(23(24,25)26)16(12-15)14-29-19(13-20(27-29)22(2,3)4)21(30)28-33(31,32)17-8-6-5-7-9-17/h5-13H,14H2,1-4H3,(H,28,30)
InChIKeyLCQGBEHEJFTNLE-UHFFFAOYSA-N
XLogP4.67
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-3-tert-butyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-3-tert-butyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (CID 121251155) is N-(benzenesulfonyl)-3-tert-butyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-tert-butyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-3-tert-butyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is Cc1ccc(C(F)(F)F)c(Cn2nc(C(C)(C)C)cc2C(=O)NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-(benzenesulfonyl)-3-tert-butyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The InChIKey is LCQGBEHEJFTNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3S/c1-15-10-11-18(23(24,25)26)16(12-15)14-29-19(13-20(27-29)22(2,3)4)21(30)28-33(31,32)17-8-6-5-7-9-17/h5-13H,14H2,1-4H3,(H,28,30).
What are the key properties of N-(benzenesulfonyl)-3-tert-butyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
N-(benzenesulfonyl)-3-tert-butyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide has a molecular weight of 479.52 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-tert-butyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 121251155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).