4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

C19H18F3N3O3S — CID 19355617

IUPAC4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2nn(CCCO)c(C(F)(F)F)c2-c2ccccc2)cc1
InChIInChI=1S/C19H18F3N3O3S/c20-19(21,22)18-16(13-5-2-1-3-6-13)17(24-25(18)11-4-12-26)14-7-9-15(10-8-14)29(23,27)28/h1-3,5-10,26H,4,11-12H2,(H2,23,27,28)
InChIKeyWYBBVWHTEHNGEC-UHFFFAOYSA-N
MW425.43 g/mol
LogP3.27
Rot. Bonds6

About 4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 19355617) has the molecular formula C19H18F3N3O3S and a molecular weight of 425.43 g/mol. Its IUPAC name is 4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID19355617
Molecular FormulaC19H18F3N3O3S
Molecular Weight425.43 g/mol
Exact Mass425.10
IUPAC Name4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2nn(CCCO)c(C(F)(F)F)c2-c2ccccc2)cc1
InChIInChI=1S/C19H18F3N3O3S/c20-19(21,22)18-16(13-5-2-1-3-6-13)17(24-25(18)11-4-12-26)14-7-9-15(10-8-14)29(23,27)28/h1-3,5-10,26H,4,11-12H2,(H2,23,27,28)
InChIKeyWYBBVWHTEHNGEC-UHFFFAOYSA-N
XLogP3.27
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (CID 19355617) is 4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2nn(CCCO)c(C(F)(F)F)c2-c2ccccc2)cc1.
What is the InChIKey of 4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is WYBBVWHTEHNGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3S/c20-19(21,22)18-16(13-5-2-1-3-6-13)17(24-25(18)11-4-12-26)14-7-9-15(10-8-14)29(23,27)28/h1-3,5-10,26H,4,11-12H2,(H2,23,27,28).
What are the key properties of 4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 425.43 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 19355617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).