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

C22H21F4N3O3S — CID 121250721

IUPACN-(benzenesulfonyl)-3-tert-butyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NS(=O)(=O)c2ccccc2)n(Cc2cc(C(F)(F)F)ccc2F)n1
InChIInChI=1S/C22H21F4N3O3S/c1-21(2,3)19-12-18(20(30)28-33(31,32)16-7-5-4-6-8-16)29(27-19)13-14-11-15(22(24,25)26)9-10-17(14)23/h4-12H,13H2,1-3H3,(H,28,30)
InChIKeyQZZOJONPXGUUBD-UHFFFAOYSA-N
MW483.49 g/mol
LogP4.51
Rot. Bonds5

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

N-(benzenesulfonyl)-3-tert-butyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (PubChem CID 121250721) has the molecular formula C22H21F4N3O3S and a molecular weight of 483.49 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-tert-butyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-tert-butyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
PubChem CID121250721
Molecular FormulaC22H21F4N3O3S
Molecular Weight483.49 g/mol
Exact Mass483.12
IUPAC NameN-(benzenesulfonyl)-3-tert-butyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NS(=O)(=O)c2ccccc2)n(Cc2cc(C(F)(F)F)ccc2F)n1
InChIInChI=1S/C22H21F4N3O3S/c1-21(2,3)19-12-18(20(30)28-33(31,32)16-7-5-4-6-8-16)29(27-19)13-14-11-15(22(24,25)26)9-10-17(14)23/h4-12H,13H2,1-3H3,(H,28,30)
InChIKeyQZZOJONPXGUUBD-UHFFFAOYSA-N
XLogP4.51
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.51
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-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-3-tert-butyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (CID 121250721) is N-(benzenesulfonyl)-3-tert-butyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-tert-butyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-3-tert-butyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)NS(=O)(=O)c2ccccc2)n(Cc2cc(C(F)(F)F)ccc2F)n1.
What is the InChIKey of N-(benzenesulfonyl)-3-tert-butyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The InChIKey is QZZOJONPXGUUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O3S/c1-21(2,3)19-12-18(20(30)28-33(31,32)16-7-5-4-6-8-16)29(27-19)13-14-11-15(22(24,25)26)9-10-17(14)23/h4-12H,13H2,1-3H3,(H,28,30).
What are the key properties of N-(benzenesulfonyl)-3-tert-butyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
N-(benzenesulfonyl)-3-tert-butyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide has a molecular weight of 483.49 g/mol, XLogP of 4.51, 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-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 121250721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).