N-[4-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-fluorobenzenesulfonamide

C24H22FN3O4S — CID 71060265

IUPACN-[4-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-fluorobenzenesulfonamide
SMILESCOc1ccccc1C1CC(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)=NN1C(C)=O
InChIInChI=1S/C24H22FN3O4S/c1-16(29)28-23(21-5-3-4-6-24(21)32-2)15-22(26-28)17-7-11-19(12-8-17)27-33(30,31)20-13-9-18(25)10-14-20/h3-14,23,27H,15H2,1-2H3
InChIKeyBPPZUNKRCJYLGO-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.33
Rot. Bonds6

About N-[4-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-fluorobenzenesulfonamide

N-[4-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 71060265) has the molecular formula C24H22FN3O4S and a molecular weight of 467.52 g/mol. Its IUPAC name is N-[4-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-fluorobenzenesulfonamide
PubChem CID71060265
Molecular FormulaC24H22FN3O4S
Molecular Weight467.52 g/mol
Exact Mass467.13
IUPAC NameN-[4-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-fluorobenzenesulfonamide
SMILESCOc1ccccc1C1CC(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)=NN1C(C)=O
InChIInChI=1S/C24H22FN3O4S/c1-16(29)28-23(21-5-3-4-6-24(21)32-2)15-22(26-28)17-7-11-19(12-8-17)27-33(30,31)20-13-9-18(25)10-14-20/h3-14,23,27H,15H2,1-2H3
InChIKeyBPPZUNKRCJYLGO-UHFFFAOYSA-N
XLogP4.33
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 15176600
N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 15176593
N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-methylbenzenesulfonamide
CID 71462131
N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081063
1-[(3S)-3-(2-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 52518904
N-[3-[2-acetyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 16801179
N-[4-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]-4-chlorobenzenesulfonamide
CID 4575263
1-[5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
CID 42844570
N-[4-[3-(2-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 4541031
1-[3-(2-hydroxy-3-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3162036
N-[3-[2-acetyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 3157399
N-[4-[(3R)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-4-chlorobenzenesulfonamide
CID 41168401

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-fluorobenzenesulfonamide (CID 71060265) is N-[4-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-fluorobenzenesulfonamide is COc1ccccc1C1CC(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)=NN1C(C)=O.
What is the InChIKey of N-[4-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is BPPZUNKRCJYLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4S/c1-16(29)28-23(21-5-3-4-6-24(21)32-2)15-22(26-28)17-7-11-19(12-8-17)27-33(30,31)20-13-9-18(25)10-14-20/h3-14,23,27H,15H2,1-2H3.
What are the key properties of N-[4-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-fluorobenzenesulfonamide?
N-[4-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 467.52 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 71060265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).