4-[3,5-dicyclopropyl-1-(trifluoromethylsulfonylmethyl)pyrazol-4-yl]oxybenzonitrile

C18H16F3N3O3S — CID 16662509

IUPAC4-[3,5-dicyclopropyl-1-(trifluoromethylsulfonylmethyl)pyrazol-4-yl]oxybenzonitrile
SMILESN#Cc1ccc(Oc2c(C3CC3)nn(CS(=O)(=O)C(F)(F)F)c2C2CC2)cc1
InChIInChI=1S/C18H16F3N3O3S/c19-18(20,21)28(25,26)10-24-16(13-5-6-13)17(15(23-24)12-3-4-12)27-14-7-1-11(9-22)2-8-14/h1-2,7-8,12-13H,3-6,10H2
InChIKeyNBZBNMBVVGJDNC-UHFFFAOYSA-N
MW411.41 g/mol
LogP4.19
Rot. Bonds6

About 4-[3,5-dicyclopropyl-1-(trifluoromethylsulfonylmethyl)pyrazol-4-yl]oxybenzonitrile

4-[3,5-dicyclopropyl-1-(trifluoromethylsulfonylmethyl)pyrazol-4-yl]oxybenzonitrile (PubChem CID 16662509) has the molecular formula C18H16F3N3O3S and a molecular weight of 411.41 g/mol. Its IUPAC name is 4-[3,5-dicyclopropyl-1-(trifluoromethylsulfonylmethyl)pyrazol-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[3,5-dicyclopropyl-1-(trifluoromethylsulfonylmethyl)pyrazol-4-yl]oxybenzonitrile
PubChem CID16662509
Molecular FormulaC18H16F3N3O3S
Molecular Weight411.41 g/mol
Exact Mass411.09
IUPAC Name4-[3,5-dicyclopropyl-1-(trifluoromethylsulfonylmethyl)pyrazol-4-yl]oxybenzonitrile
SMILESN#Cc1ccc(Oc2c(C3CC3)nn(CS(=O)(=O)C(F)(F)F)c2C2CC2)cc1
InChIInChI=1S/C18H16F3N3O3S/c19-18(20,21)28(25,26)10-24-16(13-5-6-13)17(15(23-24)12-3-4-12)27-14-7-1-11(9-22)2-8-14/h1-2,7-8,12-13H,3-6,10H2
InChIKeyNBZBNMBVVGJDNC-UHFFFAOYSA-N
XLogP4.19
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dicyclopropyl-1-(trifluoromethylsulfonylmethyl)pyrazol-4-yl]oxybenzonitrile?
The IUPAC name of 4-[3,5-dicyclopropyl-1-(trifluoromethylsulfonylmethyl)pyrazol-4-yl]oxybenzonitrile (CID 16662509) is 4-[3,5-dicyclopropyl-1-(trifluoromethylsulfonylmethyl)pyrazol-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-[3,5-dicyclopropyl-1-(trifluoromethylsulfonylmethyl)pyrazol-4-yl]oxybenzonitrile?
The canonical SMILES for 4-[3,5-dicyclopropyl-1-(trifluoromethylsulfonylmethyl)pyrazol-4-yl]oxybenzonitrile is N#Cc1ccc(Oc2c(C3CC3)nn(CS(=O)(=O)C(F)(F)F)c2C2CC2)cc1.
What is the InChIKey of 4-[3,5-dicyclopropyl-1-(trifluoromethylsulfonylmethyl)pyrazol-4-yl]oxybenzonitrile?
The InChIKey is NBZBNMBVVGJDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3S/c19-18(20,21)28(25,26)10-24-16(13-5-6-13)17(15(23-24)12-3-4-12)27-14-7-1-11(9-22)2-8-14/h1-2,7-8,12-13H,3-6,10H2.
What are the key properties of 4-[3,5-dicyclopropyl-1-(trifluoromethylsulfonylmethyl)pyrazol-4-yl]oxybenzonitrile?
4-[3,5-dicyclopropyl-1-(trifluoromethylsulfonylmethyl)pyrazol-4-yl]oxybenzonitrile has a molecular weight of 411.41 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dicyclopropyl-1-(trifluoromethylsulfonylmethyl)pyrazol-4-yl]oxybenzonitrile is sourced from PubChem (CID 16662509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).