N-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

C20H20F3N3O3S — CID 67645250

IUPACN-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCc1ccccc1-c1c(NS(=O)(=O)c2ccccc2)nn(CCCO)c1C(F)(F)F
InChIInChI=1S/C20H20F3N3O3S/c1-14-8-5-6-11-16(14)17-18(20(21,22)23)26(12-7-13-27)24-19(17)25-30(28,29)15-9-3-2-4-10-15/h2-6,8-11,27H,7,12-13H2,1H3,(H,24,25)
InChIKeyYCIWDYHQKNBMMX-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.06
Rot. Bonds7

About N-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

N-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 67645250) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is N-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID67645250
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC NameN-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCc1ccccc1-c1c(NS(=O)(=O)c2ccccc2)nn(CCCO)c1C(F)(F)F
InChIInChI=1S/C20H20F3N3O3S/c1-14-8-5-6-11-16(14)17-18(20(21,22)23)26(12-7-13-27)24-19(17)25-30(28,29)15-9-3-2-4-10-15/h2-6,8-11,27H,7,12-13H2,1H3,(H,24,25)
InChIKeyYCIWDYHQKNBMMX-UHFFFAOYSA-N
XLogP4.06
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of N-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (CID 67645250) is N-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is Cc1ccccc1-c1c(NS(=O)(=O)c2ccccc2)nn(CCCO)c1C(F)(F)F.
What is the InChIKey of N-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is YCIWDYHQKNBMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c1-14-8-5-6-11-16(14)17-18(20(21,22)23)26(12-7-13-27)24-19(17)25-30(28,29)15-9-3-2-4-10-15/h2-6,8-11,27H,7,12-13H2,1H3,(H,24,25).
What are the key properties of N-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
N-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 439.46 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67645250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).