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

C23H21FN4O3S — CID 140601109

IUPACN-[4-[2-acetyl-3-(4-aminophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide
SMILESCC(=O)N1N=C(c2ccc(N(F)S(=O)(=O)c3ccccc3)cc2)CC1c1ccc(N)cc1
InChIInChI=1S/C23H21FN4O3S/c1-16(29)27-23(18-7-11-19(25)12-8-18)15-22(26-27)17-9-13-20(14-10-17)28(24)32(30,31)21-5-3-2-4-6-21/h2-14,23H,15,25H2,1H3
InChIKeyWUDNJNJXHVFBCR-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.05
Rot. Bonds5

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

N-[4-[2-acetyl-3-(4-aminophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide (PubChem CID 140601109) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[4-[2-acetyl-3-(4-aminophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-acetyl-3-(4-aminophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide
PubChem CID140601109
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC NameN-[4-[2-acetyl-3-(4-aminophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide
SMILESCC(=O)N1N=C(c2ccc(N(F)S(=O)(=O)c3ccccc3)cc2)CC1c1ccc(N)cc1
InChIInChI=1S/C23H21FN4O3S/c1-16(29)27-23(18-7-11-19(25)12-8-18)15-22(26-27)17-9-13-20(14-10-17)28(24)32(30,31)21-5-3-2-4-6-21/h2-14,23H,15,25H2,1H3
InChIKeyWUDNJNJXHVFBCR-UHFFFAOYSA-N
XLogP4.05
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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]-N-fluorobenzenesulfonamide
CID 140601098
1-[(3S)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 879557
1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 901843
1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 14741508
1-[5-(3,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 5083839
N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081063
1-[3-(4-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 2878901
1-[(3R)-5-(4-hydroxyphenyl)-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 135831365
[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] acetate
CID 163544555
3-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]anilino]benzenesulfonamide
CID 71060605
N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 15176593
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 71552539

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-acetyl-3-(4-aminophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[2-acetyl-3-(4-aminophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide (CID 140601109) is N-[4-[2-acetyl-3-(4-aminophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[2-acetyl-3-(4-aminophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[2-acetyl-3-(4-aminophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide is CC(=O)N1N=C(c2ccc(N(F)S(=O)(=O)c3ccccc3)cc2)CC1c1ccc(N)cc1.
What is the InChIKey of N-[4-[2-acetyl-3-(4-aminophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide?
The InChIKey is WUDNJNJXHVFBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-16(29)27-23(18-7-11-19(25)12-8-18)15-22(26-27)17-9-13-20(14-10-17)28(24)32(30,31)21-5-3-2-4-6-21/h2-14,23H,15,25H2,1H3.
What are the key properties of N-[4-[2-acetyl-3-(4-aminophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide?
N-[4-[2-acetyl-3-(4-aminophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide has a molecular weight of 452.51 g/mol, XLogP of 4.05, 5 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-(4-aminophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide is sourced from PubChem (CID 140601109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).