4-[3-pyridin-4-yl-1-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]benzenesulfonamide

C22H18F3N5O2S — CID 19355202

IUPAC4-[3-pyridin-4-yl-1-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2c(-c3ccncc3)nn(CCc3ccccn3)c2C(F)(F)F)cc1
InChIInChI=1S/C22H18F3N5O2S/c23-22(24,25)21-19(15-4-6-18(7-5-15)33(26,31)32)20(16-8-12-27-13-9-16)29-30(21)14-10-17-3-1-2-11-28-17/h1-9,11-13H,10,14H2,(H2,26,31,32)
InChIKeyPMVYYXBLEJBGNI-UHFFFAOYSA-N
MW473.48 g/mol
LogP3.92
Rot. Bonds6

About 4-[3-pyridin-4-yl-1-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]benzenesulfonamide

4-[3-pyridin-4-yl-1-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]benzenesulfonamide (PubChem CID 19355202) has the molecular formula C22H18F3N5O2S and a molecular weight of 473.48 g/mol. Its IUPAC name is 4-[3-pyridin-4-yl-1-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-pyridin-4-yl-1-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]benzenesulfonamide
PubChem CID19355202
Molecular FormulaC22H18F3N5O2S
Molecular Weight473.48 g/mol
Exact Mass473.11
IUPAC Name4-[3-pyridin-4-yl-1-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2c(-c3ccncc3)nn(CCc3ccccn3)c2C(F)(F)F)cc1
InChIInChI=1S/C22H18F3N5O2S/c23-22(24,25)21-19(15-4-6-18(7-5-15)33(26,31)32)20(16-8-12-27-13-9-16)29-30(21)14-10-17-3-1-2-11-28-17/h1-9,11-13H,10,14H2,(H2,26,31,32)
InChIKeyPMVYYXBLEJBGNI-UHFFFAOYSA-N
XLogP3.92
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-pyridin-4-yl-1-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-[3-pyridin-4-yl-1-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]benzenesulfonamide (CID 19355202) is 4-[3-pyridin-4-yl-1-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-pyridin-4-yl-1-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-pyridin-4-yl-1-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2c(-c3ccncc3)nn(CCc3ccccn3)c2C(F)(F)F)cc1.
What is the InChIKey of 4-[3-pyridin-4-yl-1-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]benzenesulfonamide?
The InChIKey is PMVYYXBLEJBGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2S/c23-22(24,25)21-19(15-4-6-18(7-5-15)33(26,31)32)20(16-8-12-27-13-9-16)29-30(21)14-10-17-3-1-2-11-28-17/h1-9,11-13H,10,14H2,(H2,26,31,32).
What are the key properties of 4-[3-pyridin-4-yl-1-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]benzenesulfonamide?
4-[3-pyridin-4-yl-1-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]benzenesulfonamide has a molecular weight of 473.48 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-pyridin-4-yl-1-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 19355202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).