4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide

C23H25ClF5N5O2S — CID 118431631

IUPAC4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(c2cccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccccc3Cl)c2)CC1
InChIInChI=1S/C23H25ClF5N5O2S/c1-31(2)37(35,36)33-12-10-32(11-13-33)17-7-5-6-16(14-17)20-15-21(22(25,26)23(27,28)29)30-34(20)19-9-4-3-8-18(19)24/h3-9,14,20H,10-13,15H2,1-2H3
InChIKeyIFJIIXXKSCPUGY-UHFFFAOYSA-N
MW566.00 g/mol
LogP4.77
Rot. Bonds6

About 4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide

4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 118431631) has the molecular formula C23H25ClF5N5O2S and a molecular weight of 566.00 g/mol. Its IUPAC name is 4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID118431631
Molecular FormulaC23H25ClF5N5O2S
Molecular Weight566.00 g/mol
Exact Mass565.13
IUPAC Name4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(c2cccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccccc3Cl)c2)CC1
InChIInChI=1S/C23H25ClF5N5O2S/c1-31(2)37(35,36)33-12-10-32(11-13-33)17-7-5-6-16(14-17)20-15-21(22(25,26)23(27,28)29)30-34(20)19-9-4-3-8-18(19)24/h3-9,14,20H,10-13,15H2,1-2H3
InChIKeyIFJIIXXKSCPUGY-UHFFFAOYSA-N
XLogP4.77
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.00
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide (CID 118431631) is 4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide is CN(C)S(=O)(=O)N1CCN(c2cccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccccc3Cl)c2)CC1.
What is the InChIKey of 4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is IFJIIXXKSCPUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF5N5O2S/c1-31(2)37(35,36)33-12-10-32(11-13-33)17-7-5-6-16(14-17)20-15-21(22(25,26)23(27,28)29)30-34(20)19-9-4-3-8-18(19)24/h3-9,14,20H,10-13,15H2,1-2H3.
What are the key properties of 4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide?
4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 566.00 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 118431631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).