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

C24H21F3N4O3S — CID 67453516

IUPAC6-[4-benzyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(-n2[nH]c(C(F)(F)F)c(Cc3ccccc3)c2=O)nc1
InChIInChI=1S/C24H21F3N4O3S/c1-2-30(18-11-7-4-8-12-18)35(33,34)19-13-14-21(28-16-19)31-23(32)20(22(29-31)24(25,26)27)15-17-9-5-3-6-10-17/h3-14,16,29H,2,15H2,1H3
InChIKeyPWRICYWQXCROAT-UHFFFAOYSA-N
MW502.52 g/mol
LogP4.39
Rot. Bonds7

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

6-[4-benzyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide (PubChem CID 67453516) has the molecular formula C24H21F3N4O3S and a molecular weight of 502.52 g/mol. Its IUPAC name is 6-[4-benzyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[4-benzyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide
PubChem CID67453516
Molecular FormulaC24H21F3N4O3S
Molecular Weight502.52 g/mol
Exact Mass502.13
IUPAC Name6-[4-benzyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(-n2[nH]c(C(F)(F)F)c(Cc3ccccc3)c2=O)nc1
InChIInChI=1S/C24H21F3N4O3S/c1-2-30(18-11-7-4-8-12-18)35(33,34)19-13-14-21(28-16-19)31-23(32)20(22(29-31)24(25,26)27)15-17-9-5-3-6-10-17/h3-14,16,29H,2,15H2,1H3
InChIKeyPWRICYWQXCROAT-UHFFFAOYSA-N
XLogP4.39
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-benzyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide?
The IUPAC name of 6-[4-benzyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide (CID 67453516) is 6-[4-benzyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[4-benzyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide?
The canonical SMILES for 6-[4-benzyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(-n2[nH]c(C(F)(F)F)c(Cc3ccccc3)c2=O)nc1.
What is the InChIKey of 6-[4-benzyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide?
The InChIKey is PWRICYWQXCROAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3S/c1-2-30(18-11-7-4-8-12-18)35(33,34)19-13-14-21(28-16-19)31-23(32)20(22(29-31)24(25,26)27)15-17-9-5-3-6-10-17/h3-14,16,29H,2,15H2,1H3.
What are the key properties of 6-[4-benzyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide?
6-[4-benzyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide has a molecular weight of 502.52 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-benzyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide is sourced from PubChem (CID 67453516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).