N-ethyl-6-[5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-N-phenylpyridine-3-sulfonamide

C25H23F3N4O3S — CID 46701026

IUPACN-ethyl-6-[5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-N-phenylpyridine-3-sulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(-n2[nH]c(C)c(Cc3cccc(C(F)(F)F)c3)c2=O)nc1
InChIInChI=1S/C25H23F3N4O3S/c1-3-31(20-10-5-4-6-11-20)36(34,35)21-12-13-23(29-16-21)32-24(33)22(17(2)30-32)15-18-8-7-9-19(14-18)25(26,27)28/h4-14,16,30H,3,15H2,1-2H3
InChIKeyURTBSJFQFXIMLK-UHFFFAOYSA-N
MW516.55 g/mol
LogP4.69
Rot. Bonds7

About N-ethyl-6-[5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-N-phenylpyridine-3-sulfonamide

N-ethyl-6-[5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-N-phenylpyridine-3-sulfonamide (PubChem CID 46701026) has the molecular formula C25H23F3N4O3S and a molecular weight of 516.55 g/mol. Its IUPAC name is N-ethyl-6-[5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-N-phenylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-ethyl-6-[5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-N-phenylpyridine-3-sulfonamide
PubChem CID46701026
Molecular FormulaC25H23F3N4O3S
Molecular Weight516.55 g/mol
Exact Mass516.14
IUPAC NameN-ethyl-6-[5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-N-phenylpyridine-3-sulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(-n2[nH]c(C)c(Cc3cccc(C(F)(F)F)c3)c2=O)nc1
InChIInChI=1S/C25H23F3N4O3S/c1-3-31(20-10-5-4-6-11-20)36(34,35)21-12-13-23(29-16-21)32-24(33)22(17(2)30-32)15-18-8-7-9-19(14-18)25(26,27)28/h4-14,16,30H,3,15H2,1-2H3
InChIKeyURTBSJFQFXIMLK-UHFFFAOYSA-N
XLogP4.69
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-[5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-N-phenylpyridine-3-sulfonamide?
The IUPAC name of N-ethyl-6-[5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-N-phenylpyridine-3-sulfonamide (CID 46701026) is N-ethyl-6-[5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-N-phenylpyridine-3-sulfonamide.
What is the SMILES notation for N-ethyl-6-[5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-N-phenylpyridine-3-sulfonamide?
The canonical SMILES for N-ethyl-6-[5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-N-phenylpyridine-3-sulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(-n2[nH]c(C)c(Cc3cccc(C(F)(F)F)c3)c2=O)nc1.
What is the InChIKey of N-ethyl-6-[5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-N-phenylpyridine-3-sulfonamide?
The InChIKey is URTBSJFQFXIMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3S/c1-3-31(20-10-5-4-6-11-20)36(34,35)21-12-13-23(29-16-21)32-24(33)22(17(2)30-32)15-18-8-7-9-19(14-18)25(26,27)28/h4-14,16,30H,3,15H2,1-2H3.
What are the key properties of N-ethyl-6-[5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-N-phenylpyridine-3-sulfonamide?
N-ethyl-6-[5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-N-phenylpyridine-3-sulfonamide has a molecular weight of 516.55 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-[5-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-N-phenylpyridine-3-sulfonamide is sourced from PubChem (CID 46701026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).