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

C20H20F3N3O4S — CID 67646089

IUPACN-[1-(3-hydroxypropyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCOc1ccc(-c2c(NS(=O)(=O)c3ccccc3)nn(CCCO)c2C(F)(F)F)cc1
InChIInChI=1S/C20H20F3N3O4S/c1-30-15-10-8-14(9-11-15)17-18(20(21,22)23)26(12-5-13-27)24-19(17)25-31(28,29)16-6-3-2-4-7-16/h2-4,6-11,27H,5,12-13H2,1H3,(H,24,25)
InChIKeyNSVJHEWVFCOXRB-UHFFFAOYSA-N
MW455.46 g/mol
LogP3.76
Rot. Bonds8

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

N-[1-(3-hydroxypropyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 67646089) has the molecular formula C20H20F3N3O4S and a molecular weight of 455.46 g/mol. Its IUPAC name is N-[1-(3-hydroxypropyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3-hydroxypropyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID67646089
Molecular FormulaC20H20F3N3O4S
Molecular Weight455.46 g/mol
Exact Mass455.11
IUPAC NameN-[1-(3-hydroxypropyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCOc1ccc(-c2c(NS(=O)(=O)c3ccccc3)nn(CCCO)c2C(F)(F)F)cc1
InChIInChI=1S/C20H20F3N3O4S/c1-30-15-10-8-14(9-11-15)17-18(20(21,22)23)26(12-5-13-27)24-19(17)25-31(28,29)16-6-3-2-4-7-16/h2-4,6-11,27H,5,12-13H2,1H3,(H,24,25)
InChIKeyNSVJHEWVFCOXRB-UHFFFAOYSA-N
XLogP3.76
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-hydroxypropyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of N-[1-(3-hydroxypropyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (CID 67646089) is N-[1-(3-hydroxypropyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-(3-hydroxypropyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-[1-(3-hydroxypropyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is COc1ccc(-c2c(NS(=O)(=O)c3ccccc3)nn(CCCO)c2C(F)(F)F)cc1.
What is the InChIKey of N-[1-(3-hydroxypropyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is NSVJHEWVFCOXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4S/c1-30-15-10-8-14(9-11-15)17-18(20(21,22)23)26(12-5-13-27)24-19(17)25-31(28,29)16-6-3-2-4-7-16/h2-4,6-11,27H,5,12-13H2,1H3,(H,24,25).
What are the key properties of N-[1-(3-hydroxypropyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
N-[1-(3-hydroxypropyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 455.46 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-hydroxypropyl)-4-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67646089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).