3,5-dicyclopropyl-1-(methylsulfonylmethyl)-4-(2,4,5-trifluorophenoxy)pyrazole

C17H17F3N2O3S — CID 16662353

IUPAC3,5-dicyclopropyl-1-(methylsulfonylmethyl)-4-(2,4,5-trifluorophenoxy)pyrazole
SMILESCS(=O)(=O)Cn1nc(C2CC2)c(Oc2cc(F)c(F)cc2F)c1C1CC1
InChIInChI=1S/C17H17F3N2O3S/c1-26(23,24)8-22-16(10-4-5-10)17(15(21-22)9-2-3-9)25-14-7-12(19)11(18)6-13(14)20/h6-7,9-10H,2-5,8H2,1H3
InChIKeyRKAOPUYXAXQFQL-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.85
Rot. Bonds6

About 3,5-dicyclopropyl-1-(methylsulfonylmethyl)-4-(2,4,5-trifluorophenoxy)pyrazole

3,5-dicyclopropyl-1-(methylsulfonylmethyl)-4-(2,4,5-trifluorophenoxy)pyrazole (PubChem CID 16662353) has the molecular formula C17H17F3N2O3S and a molecular weight of 386.40 g/mol. Its IUPAC name is 3,5-dicyclopropyl-1-(methylsulfonylmethyl)-4-(2,4,5-trifluorophenoxy)pyrazole.

Molecular Properties

Compound Name3,5-dicyclopropyl-1-(methylsulfonylmethyl)-4-(2,4,5-trifluorophenoxy)pyrazole
PubChem CID16662353
Molecular FormulaC17H17F3N2O3S
Molecular Weight386.40 g/mol
Exact Mass386.09
IUPAC Name3,5-dicyclopropyl-1-(methylsulfonylmethyl)-4-(2,4,5-trifluorophenoxy)pyrazole
SMILESCS(=O)(=O)Cn1nc(C2CC2)c(Oc2cc(F)c(F)cc2F)c1C1CC1
InChIInChI=1S/C17H17F3N2O3S/c1-26(23,24)8-22-16(10-4-5-10)17(15(21-22)9-2-3-9)25-14-7-12(19)11(18)6-13(14)20/h6-7,9-10H,2-5,8H2,1H3
InChIKeyRKAOPUYXAXQFQL-UHFFFAOYSA-N
XLogP3.85
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dicyclopropyl-1-(methylsulfonylmethyl)-4-(2,4,5-trifluorophenoxy)pyrazole?
The IUPAC name of 3,5-dicyclopropyl-1-(methylsulfonylmethyl)-4-(2,4,5-trifluorophenoxy)pyrazole (CID 16662353) is 3,5-dicyclopropyl-1-(methylsulfonylmethyl)-4-(2,4,5-trifluorophenoxy)pyrazole.
What is the SMILES notation for 3,5-dicyclopropyl-1-(methylsulfonylmethyl)-4-(2,4,5-trifluorophenoxy)pyrazole?
The canonical SMILES for 3,5-dicyclopropyl-1-(methylsulfonylmethyl)-4-(2,4,5-trifluorophenoxy)pyrazole is CS(=O)(=O)Cn1nc(C2CC2)c(Oc2cc(F)c(F)cc2F)c1C1CC1.
What is the InChIKey of 3,5-dicyclopropyl-1-(methylsulfonylmethyl)-4-(2,4,5-trifluorophenoxy)pyrazole?
The InChIKey is RKAOPUYXAXQFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3S/c1-26(23,24)8-22-16(10-4-5-10)17(15(21-22)9-2-3-9)25-14-7-12(19)11(18)6-13(14)20/h6-7,9-10H,2-5,8H2,1H3.
What are the key properties of 3,5-dicyclopropyl-1-(methylsulfonylmethyl)-4-(2,4,5-trifluorophenoxy)pyrazole?
3,5-dicyclopropyl-1-(methylsulfonylmethyl)-4-(2,4,5-trifluorophenoxy)pyrazole has a molecular weight of 386.40 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dicyclopropyl-1-(methylsulfonylmethyl)-4-(2,4,5-trifluorophenoxy)pyrazole is sourced from PubChem (CID 16662353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).