3-tert-butyl-N-(3-fluorophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide

C24H28FN3O3S — CID 121252398

IUPAC3-tert-butyl-N-(3-fluorophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide
SMILESCc1cc(C)c(Cn2nc(C(C)(C)C)cc2C(=O)NS(=O)(=O)c2cccc(F)c2)c(C)c1
InChIInChI=1S/C24H28FN3O3S/c1-15-10-16(2)20(17(3)11-15)14-28-21(13-22(26-28)24(4,5)6)23(29)27-32(30,31)19-9-7-8-18(25)12-19/h7-13H,14H2,1-6H3,(H,27,29)
InChIKeyVYFIVTSWMCPORQ-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.41
Rot. Bonds5

About 3-tert-butyl-N-(3-fluorophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide

3-tert-butyl-N-(3-fluorophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide (PubChem CID 121252398) has the molecular formula C24H28FN3O3S and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-tert-butyl-N-(3-fluorophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-(3-fluorophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide
PubChem CID121252398
Molecular FormulaC24H28FN3O3S
Molecular Weight457.57 g/mol
Exact Mass457.18
IUPAC Name3-tert-butyl-N-(3-fluorophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide
SMILESCc1cc(C)c(Cn2nc(C(C)(C)C)cc2C(=O)NS(=O)(=O)c2cccc(F)c2)c(C)c1
InChIInChI=1S/C24H28FN3O3S/c1-15-10-16(2)20(17(3)11-15)14-28-21(13-22(26-28)24(4,5)6)23(29)27-32(30,31)19-9-7-8-18(25)12-19/h7-13H,14H2,1-6H3,(H,27,29)
InChIKeyVYFIVTSWMCPORQ-UHFFFAOYSA-N
XLogP4.41
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 138756828
2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-5-phenyl-pyrazole-3-carboxamide
CID 138756830
5-tert-butyl-N-(4-fluorophenyl)-2-[(3-methylphenyl)methyl]pyrazole-3-carboxamide
CID 2810094
5-tert-butyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(phenylmethyl)-3-pyrazolecarboxamide
CID 2812921
N-{2-[2-(3,4-Dimethylphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}-2-(3-fluorophenyl)acetamide
CID 91892839
N-[1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 155554240
1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-phenylpyrazole-5-carboxamide
CID 76900952
1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 117940574
3-methyl-1-(piperidin-3-yl)-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10928313
1-(4-aminobutyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 11730277
N-{2-[2-(2,5-Dimethylphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}-3-fluorobenzamide
CID 91892815
N-{2-[2-(2,4-Dimethylphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}-2-(3-fluorophenyl)acetamide
CID 91892762

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(3-fluorophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-(3-fluorophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide (CID 121252398) is 3-tert-butyl-N-(3-fluorophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-(3-fluorophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-(3-fluorophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide is Cc1cc(C)c(Cn2nc(C(C)(C)C)cc2C(=O)NS(=O)(=O)c2cccc(F)c2)c(C)c1.
What is the InChIKey of 3-tert-butyl-N-(3-fluorophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide?
The InChIKey is VYFIVTSWMCPORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3S/c1-15-10-16(2)20(17(3)11-15)14-28-21(13-22(26-28)24(4,5)6)23(29)27-32(30,31)19-9-7-8-18(25)12-19/h7-13H,14H2,1-6H3,(H,27,29).
What are the key properties of 3-tert-butyl-N-(3-fluorophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide?
3-tert-butyl-N-(3-fluorophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide has a molecular weight of 457.57 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(3-fluorophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 121252398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).