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

C20H20F3N3O3S — CID 19355274

IUPAC4-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCc1ccccc1-c1c(-c2ccc(S(N)(=O)=O)cc2)nn(CCCO)c1C(F)(F)F
InChIInChI=1S/C20H20F3N3O3S/c1-13-5-2-3-6-16(13)17-18(14-7-9-15(10-8-14)30(24,28)29)25-26(11-4-12-27)19(17)20(21,22)23/h2-3,5-10,27H,4,11-12H2,1H3,(H2,24,28,29)
InChIKeyIGMMXAGIICZKHL-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.57
Rot. Bonds6

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

4-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 19355274) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is 4-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID19355274
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC Name4-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCc1ccccc1-c1c(-c2ccc(S(N)(=O)=O)cc2)nn(CCCO)c1C(F)(F)F
InChIInChI=1S/C20H20F3N3O3S/c1-13-5-2-3-6-16(13)17-18(14-7-9-15(10-8-14)30(24,28)29)25-26(11-4-12-27)19(17)20(21,22)23/h2-3,5-10,27H,4,11-12H2,1H3,(H2,24,28,29)
InChIKeyIGMMXAGIICZKHL-UHFFFAOYSA-N
XLogP3.57
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.57
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-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (CID 19355274) is 4-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is Cc1ccccc1-c1c(-c2ccc(S(N)(=O)=O)cc2)nn(CCCO)c1C(F)(F)F.
What is the InChIKey of 4-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is IGMMXAGIICZKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c1-13-5-2-3-6-16(13)17-18(14-7-9-15(10-8-14)30(24,28)29)25-26(11-4-12-27)19(17)20(21,22)23/h2-3,5-10,27H,4,11-12H2,1H3,(H2,24,28,29).
What are the key properties of 4-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
4-[1-(3-hydroxypropyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 439.46 g/mol, XLogP of 3.57, 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-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 19355274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).