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

C23H22FN3O4S — CID 71597879

IUPAC4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C23H22FN3O4S/c1-30-22-12-5-16(13-23(22)31-2)21-14-20(15-3-6-17(24)7-4-15)26-27(21)18-8-10-19(11-9-18)32(25,28)29/h3-13,21H,14H2,1-2H3,(H2,25,28,29)
InChIKeyWLVKCFGDFIGZLL-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.85
Rot. Bonds6

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

4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 71597879) has the molecular formula C23H22FN3O4S and a molecular weight of 455.51 g/mol. Its IUPAC name is 4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID71597879
Molecular FormulaC23H22FN3O4S
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Name4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C23H22FN3O4S/c1-30-22-12-5-16(13-23(22)31-2)21-14-20(15-3-6-17(24)7-4-15)26-27(21)18-8-10-19(11-9-18)32(25,28)29/h3-13,21H,14H2,1-2H3,(H2,25,28,29)
InChIKeyWLVKCFGDFIGZLL-UHFFFAOYSA-N
XLogP3.85
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 71597879) is 4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is COc1ccc(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC.
What is the InChIKey of 4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is WLVKCFGDFIGZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4S/c1-30-22-12-5-16(13-23(22)31-2)21-14-20(15-3-6-17(24)7-4-15)26-27(21)18-8-10-19(11-9-18)32(25,28)29/h3-13,21H,14H2,1-2H3,(H2,25,28,29).
What are the key properties of 4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 455.51 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 71597879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).