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

C19H17ClF3N3O3S — CID 67646589

IUPAC2-[4-(4-chlorophenyl)-1-(3-hydroxypropyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1nn(CCCO)c(C(F)(F)F)c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF3N3O3S/c20-13-8-6-12(7-9-13)16-17(14-4-1-2-5-15(14)30(24,28)29)25-26(10-3-11-27)18(16)19(21,22)23/h1-2,4-9,27H,3,10-11H2,(H2,24,28,29)
InChIKeyQVKPDTCUQNWKFC-UHFFFAOYSA-N
MW459.88 g/mol
LogP3.92
Rot. Bonds6

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

2-[4-(4-chlorophenyl)-1-(3-hydroxypropyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 67646589) has the molecular formula C19H17ClF3N3O3S and a molecular weight of 459.88 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1-(3-hydroxypropyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1-(3-hydroxypropyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID67646589
Molecular FormulaC19H17ClF3N3O3S
Molecular Weight459.88 g/mol
Exact Mass459.06
IUPAC Name2-[4-(4-chlorophenyl)-1-(3-hydroxypropyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1nn(CCCO)c(C(F)(F)F)c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF3N3O3S/c20-13-8-6-12(7-9-13)16-17(14-4-1-2-5-15(14)30(24,28)29)25-26(10-3-11-27)18(16)19(21,22)23/h1-2,4-9,27H,3,10-11H2,(H2,24,28,29)
InChIKeyQVKPDTCUQNWKFC-UHFFFAOYSA-N
XLogP3.92
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide
CID 17505104
4-(4-Chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-2-enylpyrazole
CID 17816755
4-(4-Chlorophenyl)-3-(4-methylsulfonylphenyl)-1-prop-2-enyl-5-(trifluoromethyl)pyrazole
CID 17816940
4-(4-Chlorophenyl)-5-(difluoromethyl)-3-(4-methylsulfonylphenyl)-1-prop-2-enylpyrazole
CID 17817024
2-[4-(2,4-Dichlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 18914533
2-[4-(4-Chlorophenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 18914572
4-[4-(2,4-Dichlorophenyl)-1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355218
4-[4-(4-Chlorophenyl)-1-(3-hydroxypropyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355233
2-[4-(4-Chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile
CID 19355247
1-Benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
CID 19355258
4-[1-Benzyl-4-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355270
4-[1-(3-Hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355274

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1-(3-hydroxypropyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 2-[4-(4-chlorophenyl)-1-(3-hydroxypropyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (CID 67646589) is 2-[4-(4-chlorophenyl)-1-(3-hydroxypropyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-1-(3-hydroxypropyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1-(3-hydroxypropyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1nn(CCCO)c(C(F)(F)F)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1-(3-hydroxypropyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is QVKPDTCUQNWKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O3S/c20-13-8-6-12(7-9-13)16-17(14-4-1-2-5-15(14)30(24,28)29)25-26(10-3-11-27)18(16)19(21,22)23/h1-2,4-9,27H,3,10-11H2,(H2,24,28,29).
What are the key properties of 2-[4-(4-chlorophenyl)-1-(3-hydroxypropyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
2-[4-(4-chlorophenyl)-1-(3-hydroxypropyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 459.88 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-1-(3-hydroxypropyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67646589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).