4-[3-[3-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-2-yl]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine

C23H20F7N3O2S — CID 118431886

IUPAC4-[3-[3-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-2-yl]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine
SMILESCS(=O)(=O)N1CC=C(c2cccc(N3N=C(C(F)(F)C(F)(F)F)CC3c3ccc(F)cc3F)c2)CC1
InChIInChI=1S/C23H20F7N3O2S/c1-36(34,35)32-9-7-14(8-10-32)15-3-2-4-17(11-15)33-20(18-6-5-16(24)12-19(18)25)13-21(31-33)22(26,27)23(28,29)30/h2-7,11-12,20H,8-10,13H2,1H3
InChIKeyFDDGZBQWNWJSFF-UHFFFAOYSA-N
MW535.49 g/mol
LogP5.52
Rot. Bonds5

About 4-[3-[3-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-2-yl]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine

4-[3-[3-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-2-yl]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine (PubChem CID 118431886) has the molecular formula C23H20F7N3O2S and a molecular weight of 535.49 g/mol. Its IUPAC name is 4-[3-[3-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-2-yl]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name4-[3-[3-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-2-yl]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine
PubChem CID118431886
Molecular FormulaC23H20F7N3O2S
Molecular Weight535.49 g/mol
Exact Mass535.12
IUPAC Name4-[3-[3-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-2-yl]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine
SMILESCS(=O)(=O)N1CC=C(c2cccc(N3N=C(C(F)(F)C(F)(F)F)CC3c3ccc(F)cc3F)c2)CC1
InChIInChI=1S/C23H20F7N3O2S/c1-36(34,35)32-9-7-14(8-10-32)15-3-2-4-17(11-15)33-20(18-6-5-16(24)12-19(18)25)13-21(31-33)22(26,27)23(28,29)30/h2-7,11-12,20H,8-10,13H2,1H3
InChIKeyFDDGZBQWNWJSFF-UHFFFAOYSA-N
XLogP5.52
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.49
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-2-yl]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 4-[3-[3-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-2-yl]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine (CID 118431886) is 4-[3-[3-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-2-yl]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 4-[3-[3-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-2-yl]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 4-[3-[3-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-2-yl]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine is CS(=O)(=O)N1CC=C(c2cccc(N3N=C(C(F)(F)C(F)(F)F)CC3c3ccc(F)cc3F)c2)CC1.
What is the InChIKey of 4-[3-[3-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-2-yl]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
The InChIKey is FDDGZBQWNWJSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F7N3O2S/c1-36(34,35)32-9-7-14(8-10-32)15-3-2-4-17(11-15)33-20(18-6-5-16(24)12-19(18)25)13-21(31-33)22(26,27)23(28,29)30/h2-7,11-12,20H,8-10,13H2,1H3.
What are the key properties of 4-[3-[3-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-2-yl]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
4-[3-[3-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-2-yl]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine has a molecular weight of 535.49 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-2-yl]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 118431886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).