N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide

C20H18F3N3O3S — CID 10094605

IUPACN-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H18F3N3O3S/c1-3-19(27)25-30(28,29)16-10-8-15(9-11-16)26-17(12-18(24-26)20(21,22)23)14-6-4-13(2)5-7-14/h4-12H,3H2,1-2H3,(H,25,27)
InChIKeyXBRFSAUQBGTLPG-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.08
Rot. Bonds5

About N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide

N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide (PubChem CID 10094605) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide.

Molecular Properties

Compound NameN-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide
PubChem CID10094605
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC NameN-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H18F3N3O3S/c1-3-19(27)25-30(28,29)16-10-8-15(9-11-16)26-17(12-18(24-26)20(21,22)23)14-6-4-13(2)5-7-14/h4-12H,3H2,1-2H3,(H,25,27)
InChIKeyXBRFSAUQBGTLPG-UHFFFAOYSA-N
XLogP4.08
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide?
The IUPAC name of N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide (CID 10094605) is N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide.
What is the SMILES notation for N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide?
The canonical SMILES for N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide is CCC(=O)NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide?
The InChIKey is XBRFSAUQBGTLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-3-19(27)25-30(28,29)16-10-8-15(9-11-16)26-17(12-18(24-26)20(21,22)23)14-6-4-13(2)5-7-14/h4-12H,3H2,1-2H3,(H,25,27).
What are the key properties of N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide?
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide has a molecular weight of 437.44 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide is sourced from PubChem (CID 10094605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).