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

C24H22FN3O4S — CID 140601098

IUPACN-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide
SMILESCOc1cccc(C2CC(c3ccc(N(F)S(=O)(=O)c4ccccc4)cc3)=NN2C(C)=O)c1
InChIInChI=1S/C24H22FN3O4S/c1-17(29)27-24(19-7-6-8-21(15-19)32-2)16-23(26-27)18-11-13-20(14-12-18)28(25)33(30,31)22-9-4-3-5-10-22/h3-15,24H,16H2,1-2H3
InChIKeyTWUFXTOHXSOEOW-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.47
Rot. Bonds6

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

N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide (PubChem CID 140601098) has the molecular formula C24H22FN3O4S and a molecular weight of 467.52 g/mol. Its IUPAC name is N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide
PubChem CID140601098
Molecular FormulaC24H22FN3O4S
Molecular Weight467.52 g/mol
Exact Mass467.13
IUPAC NameN-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide
SMILESCOc1cccc(C2CC(c3ccc(N(F)S(=O)(=O)c4ccccc4)cc3)=NN2C(C)=O)c1
InChIInChI=1S/C24H22FN3O4S/c1-17(29)27-24(19-7-6-8-21(15-19)32-2)16-23(26-27)18-11-13-20(14-12-18)28(25)33(30,31)22-9-4-3-5-10-22/h3-15,24H,16H2,1-2H3
InChIKeyTWUFXTOHXSOEOW-UHFFFAOYSA-N
XLogP4.47
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 15176593
N-[4-[2-acetyl-3-(4-aminophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide
CID 140601109
1-[(3S)-5-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97072186
N-[3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543036
4-[5-(4-chlorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 170949200
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172784
1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7088903
[(3R)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 97063985
1-[3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one
CID 75458823
1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 901843
N-[4-[(3R)-3-(3-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543177
3-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]anilino]benzenesulfonamide
CID 71060605

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide (CID 140601098) is N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide is COc1cccc(C2CC(c3ccc(N(F)S(=O)(=O)c4ccccc4)cc3)=NN2C(C)=O)c1.
What is the InChIKey of N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide?
The InChIKey is TWUFXTOHXSOEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4S/c1-17(29)27-24(19-7-6-8-21(15-19)32-2)16-23(26-27)18-11-13-20(14-12-18)28(25)33(30,31)22-9-4-3-5-10-22/h3-15,24H,16H2,1-2H3.
What are the key properties of N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide?
N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide has a molecular weight of 467.52 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide is sourced from PubChem (CID 140601098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).