4-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

C21H17BrFN3O2S — CID 2864688

IUPAC4-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2N=C(c3ccc(Br)cc3)CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C21H17BrFN3O2S/c22-16-5-1-14(2-6-16)20-13-21(15-3-7-17(23)8-4-15)26(25-20)18-9-11-19(12-10-18)29(24,27)28/h1-12,21H,13H2,(H2,24,27,28)
InChIKeyDQGIJMOOKDUPSB-UHFFFAOYSA-N
MW474.36 g/mol
LogP4.59
Rot. Bonds4

About 4-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

4-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 2864688) has the molecular formula C21H17BrFN3O2S and a molecular weight of 474.36 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID2864688
Molecular FormulaC21H17BrFN3O2S
Molecular Weight474.36 g/mol
Exact Mass473.02
IUPAC Name4-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2N=C(c3ccc(Br)cc3)CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C21H17BrFN3O2S/c22-16-5-1-14(2-6-16)20-13-21(15-3-7-17(23)8-4-15)26(25-20)18-9-11-19(12-10-18)29(24,27)28/h1-12,21H,13H2,(H2,24,27,28)
InChIKeyDQGIJMOOKDUPSB-UHFFFAOYSA-N
XLogP4.59
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Enflicoxib
CID 9953093
4-(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonamide
CID 2837695
4-[3-(3-Bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 44143703
4-(3,5-Diphenyl-4,5-dihydro-pyrazol-1-YL)-benzenesulfonic acid
CID 2837484
1-(4-Aminosulfonylphenyl)-3-(p-tolyl)-5-(4-trifluoromethylphenyl)-4,5-dihydro-1H-pyrazole (14h)
CID 118855470
1-(4-Aminosulfonylphenyl)-3-(4-fluorophenyl)-5-(4-trifluoromethyl-phenyl)-4,5-dihydro-1H-pyrazole (14k)
CID 118855473
1-(4-Aminosulfonylphenyl)-3-(3,4-difluorophenyl)-5-(4-trifluoromethyl-phenyl)-4,5-dihydro-1H-pyrazole (14l)
CID 118855474
1-(4-Aminosulfonylphenyl)-5-(4-fluorophenyl)-3-(4-methanesulfonylaminophenyl)-4,5-dihydro-1H-pyrazole (6d)
CID 126842654
4-[3-(4-ethylphenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]benzenesulfonamide
CID 2864686
4-[5-(4-fluorophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]benzenesulfonamide
CID 2864865
Cambridge id 5255945
CID 23669604
4-[5-(o-Tolyl)-3-phenyl-2-pyrazolin-1-yl]benzenesulfonamide
CID 44143704

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 2864688) is 4-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2N=C(c3ccc(Br)cc3)CC2c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is DQGIJMOOKDUPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN3O2S/c22-16-5-1-14(2-6-16)20-13-21(15-3-7-17(23)8-4-15)26(25-20)18-9-11-19(12-10-18)29(24,27)28/h1-12,21H,13H2,(H2,24,27,28).
What are the key properties of 4-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 474.36 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 2864688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).