2-[2-(2,4-difluorophenyl)-3-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C24H24F8N4O3S — CID 142733761

IUPAC2-[2-(2,4-difluorophenyl)-3-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCS(=O)(=O)N1CCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C24H24F8N4O3S/c1-2-40(38,39)35-11-9-34(10-12-35)17-6-3-15(4-7-17)20-14-21(22(37,23(27,28)29)24(30,31)32)33-36(20)19-8-5-16(25)13-18(19)26/h3-8,13,20,37H,2,9-12,14H2,1H3
InChIKeyFOXILVBUINDTRD-UHFFFAOYSA-N
MW600.53 g/mol
LogP4.60
Rot. Bonds6

About 2-[2-(2,4-difluorophenyl)-3-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[2-(2,4-difluorophenyl)-3-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 142733761) has the molecular formula C24H24F8N4O3S and a molecular weight of 600.53 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenyl)-3-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenyl)-3-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID142733761
Molecular FormulaC24H24F8N4O3S
Molecular Weight600.53 g/mol
Exact Mass600.14
IUPAC Name2-[2-(2,4-difluorophenyl)-3-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCS(=O)(=O)N1CCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C24H24F8N4O3S/c1-2-40(38,39)35-11-9-34(10-12-35)17-6-3-15(4-7-17)20-14-21(22(37,23(27,28)29)24(30,31)32)33-36(20)19-8-5-16(25)13-18(19)26/h3-8,13,20,37H,2,9-12,14H2,1H3
InChIKeyFOXILVBUINDTRD-UHFFFAOYSA-N
XLogP4.60
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-[2-(2,4-difluorophenyl)-3-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

2-[3-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 142733730
2-[2-(2,4-difluorophenyl)-3-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
CID 118431989
4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-carboxamide
CID 118431734
1-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenyl]piperidine
CID 118432146
1-(2,4-difluorophenyl)-4-propylsulfonylpiperazine
CID 113079918
(3R)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
CID 10134720
2-[2-(2-chlorophenyl)-3-[4-(4-fluoro-2-methylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 142733651
methyl 4-[(3R)-2-(4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]benzenesulfonate
CID 101190966
3-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole
CID 118431887
tert-butyl 4-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]thiophen-2-yl]piperazine-1-carboxylate
CID 118431978
4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylbenzenesulfonamide
CID 142733664
1-(2-chloro-4-fluorophenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 133451832

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluorophenyl)-3-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[2-(2,4-difluorophenyl)-3-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 142733761) is 2-[2-(2,4-difluorophenyl)-3-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[2-(2,4-difluorophenyl)-3-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[2-(2,4-difluorophenyl)-3-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCS(=O)(=O)N1CCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccc(F)cc3F)cc2)CC1.
What is the InChIKey of 2-[2-(2,4-difluorophenyl)-3-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is FOXILVBUINDTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F8N4O3S/c1-2-40(38,39)35-11-9-34(10-12-35)17-6-3-15(4-7-17)20-14-21(22(37,23(27,28)29)24(30,31)32)33-36(20)19-8-5-16(25)13-18(19)26/h3-8,13,20,37H,2,9-12,14H2,1H3.
What are the key properties of 2-[2-(2,4-difluorophenyl)-3-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2-(2,4-difluorophenyl)-3-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 600.53 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenyl)-3-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 142733761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).