4-[3,5-dicyclopropyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-3-fluorobenzonitrile

C18H18FN3O3S — CID 16662281

IUPAC4-[3,5-dicyclopropyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-3-fluorobenzonitrile
SMILESCS(=O)(=O)Cn1nc(C2CC2)c(Oc2ccc(C#N)cc2F)c1C1CC1
InChIInChI=1S/C18H18FN3O3S/c1-26(23,24)10-22-17(13-5-6-13)18(16(21-22)12-3-4-12)25-15-7-2-11(9-20)8-14(15)19/h2,7-8,12-13H,3-6,10H2,1H3
InChIKeySOWNCTVUSWVLLE-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.44
Rot. Bonds6

About 4-[3,5-dicyclopropyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-3-fluorobenzonitrile

4-[3,5-dicyclopropyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-3-fluorobenzonitrile (PubChem CID 16662281) has the molecular formula C18H18FN3O3S and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-[3,5-dicyclopropyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3,5-dicyclopropyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-3-fluorobenzonitrile
PubChem CID16662281
Molecular FormulaC18H18FN3O3S
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC Name4-[3,5-dicyclopropyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-3-fluorobenzonitrile
SMILESCS(=O)(=O)Cn1nc(C2CC2)c(Oc2ccc(C#N)cc2F)c1C1CC1
InChIInChI=1S/C18H18FN3O3S/c1-26(23,24)10-22-17(13-5-6-13)18(16(21-22)12-3-4-12)25-15-7-2-11(9-20)8-14(15)19/h2,7-8,12-13H,3-6,10H2,1H3
InChIKeySOWNCTVUSWVLLE-UHFFFAOYSA-N
XLogP3.44
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.44
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-(methylsulfonylmethyl)pyrazol-4-yl]oxy-3-fluorobenzonitrile?
The IUPAC name of 4-[3,5-dicyclopropyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-3-fluorobenzonitrile (CID 16662281) is 4-[3,5-dicyclopropyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-3-fluorobenzonitrile.
What is the SMILES notation for 4-[3,5-dicyclopropyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-3-fluorobenzonitrile?
The canonical SMILES for 4-[3,5-dicyclopropyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-3-fluorobenzonitrile is CS(=O)(=O)Cn1nc(C2CC2)c(Oc2ccc(C#N)cc2F)c1C1CC1.
What is the InChIKey of 4-[3,5-dicyclopropyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-3-fluorobenzonitrile?
The InChIKey is SOWNCTVUSWVLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3S/c1-26(23,24)10-22-17(13-5-6-13)18(16(21-22)12-3-4-12)25-15-7-2-11(9-20)8-14(15)19/h2,7-8,12-13H,3-6,10H2,1H3.
What are the key properties of 4-[3,5-dicyclopropyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-3-fluorobenzonitrile?
4-[3,5-dicyclopropyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-3-fluorobenzonitrile has a molecular weight of 375.43 g/mol, XLogP of 3.44, 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-(methylsulfonylmethyl)pyrazol-4-yl]oxy-3-fluorobenzonitrile is sourced from PubChem (CID 16662281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).