propyl N-[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylcarbamate

C20H20F3N3O4S — CID 11691032

IUPACpropyl N-[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylcarbamate
SMILESCCCOC(=O)NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2ccccc2)cc1
InChIInChI=1S/C20H20F3N3O4S/c1-2-12-30-19(27)25-31(28,29)16-10-8-15(9-11-16)26-17(14-6-4-3-5-7-14)13-18(24-26)20(21,22)23/h3-11,17H,2,12-13H2,1H3,(H,25,27)
InChIKeyALLZEOFXCSYIPK-UHFFFAOYSA-N
MW455.46 g/mol
LogP4.38
Rot. Bonds6

About propyl N-[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylcarbamate

propyl N-[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylcarbamate (PubChem CID 11691032) has the molecular formula C20H20F3N3O4S and a molecular weight of 455.46 g/mol. Its IUPAC name is propyl N-[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Namepropyl N-[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylcarbamate
PubChem CID11691032
Molecular FormulaC20H20F3N3O4S
Molecular Weight455.46 g/mol
Exact Mass455.11
IUPAC Namepropyl N-[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylcarbamate
SMILESCCCOC(=O)NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2ccccc2)cc1
InChIInChI=1S/C20H20F3N3O4S/c1-2-12-30-19(27)25-31(28,29)16-10-8-15(9-11-16)26-17(14-6-4-3-5-7-14)13-18(24-26)20(21,22)23/h3-11,17H,2,12-13H2,1H3,(H,25,27)
InChIKeyALLZEOFXCSYIPK-UHFFFAOYSA-N
XLogP4.38
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl N-[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylcarbamate?
The IUPAC name of propyl N-[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylcarbamate (CID 11691032) is propyl N-[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylcarbamate.
What is the SMILES notation for propyl N-[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylcarbamate?
The canonical SMILES for propyl N-[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylcarbamate is CCCOC(=O)NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2ccccc2)cc1.
What is the InChIKey of propyl N-[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylcarbamate?
The InChIKey is ALLZEOFXCSYIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4S/c1-2-12-30-19(27)25-31(28,29)16-10-8-15(9-11-16)26-17(14-6-4-3-5-7-14)13-18(24-26)20(21,22)23/h3-11,17H,2,12-13H2,1H3,(H,25,27).
What are the key properties of propyl N-[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylcarbamate?
propyl N-[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylcarbamate has a molecular weight of 455.46 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 11691032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).