1-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C19H15F4N3O3S — CID 112824216

IUPAC1-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)cc1
InChIInChI=1S/C19H15F4N3O3S/c1-30(28,29)13-8-6-12(7-9-13)10-24-18(27)14-11-25-26(17(14)19(21,22)23)16-5-3-2-4-15(16)20/h2-9,11H,10H2,1H3,(H,24,27)
InChIKeySJEFSGIEDFYVBQ-UHFFFAOYSA-N
MW441.41 g/mol
LogP3.36
Rot. Bonds5

About 1-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 112824216) has the molecular formula C19H15F4N3O3S and a molecular weight of 441.41 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID112824216
Molecular FormulaC19H15F4N3O3S
Molecular Weight441.41 g/mol
Exact Mass441.08
IUPAC Name1-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)cc1
InChIInChI=1S/C19H15F4N3O3S/c1-30(28,29)13-8-6-12(7-9-13)10-24-18(27)14-11-25-26(17(14)19(21,22)23)16-5-3-2-4-15(16)20/h2-9,11H,10H2,1H3,(H,24,27)
InChIKeySJEFSGIEDFYVBQ-UHFFFAOYSA-N
XLogP3.36
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 122133694
1-(2-fluorophenyl)-N-[2-(N-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112813879
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112821757
N-[3-(N-ethylanilino)propyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112813848
N-benzyl-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31687955
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112827081
N-benzyl-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 46585795
1-(2-fluorophenyl)-N-[3-[2-methoxyethyl(methyl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112822501
N-[(4-chlorophenyl)methyl]-1-(2-fluorophenyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112813931
1-(2-fluorophenyl)-N-(4-piperidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112813716
1-(2-fluorophenyl)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112821430
N-benzyl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25470234

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 112824216) is 1-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CS(=O)(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)cc1.
What is the InChIKey of 1-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is SJEFSGIEDFYVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O3S/c1-30(28,29)13-8-6-12(7-9-13)10-24-18(27)14-11-25-26(17(14)19(21,22)23)16-5-3-2-4-15(16)20/h2-9,11H,10H2,1H3,(H,24,27).
What are the key properties of 1-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 441.41 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 112824216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).