N-[4-[3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

C20H22FN3O3S — CID 4529476

IUPACN-[4-[3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCC(=O)N1N=C(c2ccc(NS(=O)(=O)CC)cc2)CC1c1ccc(F)cc1
InChIInChI=1S/C20H22FN3O3S/c1-3-20(25)24-19(15-5-9-16(21)10-6-15)13-18(22-24)14-7-11-17(12-8-14)23-28(26,27)4-2/h5-12,19,23H,3-4,13H2,1-2H3
InChIKeyHHOWGPVZWFWRBI-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.67
Rot. Bonds6

About N-[4-[3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

N-[4-[3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 4529476) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[4-[3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
PubChem CID4529476
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC NameN-[4-[3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCC(=O)N1N=C(c2ccc(NS(=O)(=O)CC)cc2)CC1c1ccc(F)cc1
InChIInChI=1S/C20H22FN3O3S/c1-3-20(25)24-19(15-5-9-16(21)10-6-15)13-18(22-24)14-7-11-17(12-8-14)23-28(26,27)4-2/h5-12,19,23H,3-4,13H2,1-2H3
InChIKeyHHOWGPVZWFWRBI-UHFFFAOYSA-N
XLogP3.67
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 2981553
N-(4-(1-propionyl-5-(p-tolyl)-4,5-dihydro-1H-pyrazol-3-yl)phenyl)ethanesulfonamide
CID 16189360
N-[4-[2-(2-ethylbutanoyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 3350143
N-[4-[2-(2-ethyl-1-oxobutyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 3417745
N-[4-[3-[4-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 16189458
TAT-ENA-80bfd3e5-45
CID 42956560
1-Acetyl-3-{4-[(ethylsulfonyl)amino]phenyl}-5-(2-thienyl)-2-pyrazoline
CID 4209901
N-(4-(5-(2-fluorophenyl)-1-(propylsulfonyl)-4,5-dihydro-1H-pyrazol-3-yl)phenyl)methanesulfonamide
CID 5054109
N-(4-(1-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-4
CID 4164844
N-(4-(1-butyryl-5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl)phenyl)methanesulfonamide
CID 18593971
US11591319, ID lqr-8-238
CID 156293681
4-[5-(3-fluorophenyl)-3-(3-methanesulfonamidophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid
CID 2980061

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 4529476) is N-[4-[3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCC(=O)N1N=C(c2ccc(NS(=O)(=O)CC)cc2)CC1c1ccc(F)cc1.
What is the InChIKey of N-[4-[3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is HHOWGPVZWFWRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-3-20(25)24-19(15-5-9-16(21)10-6-15)13-18(22-24)14-7-11-17(12-8-14)23-28(26,27)4-2/h5-12,19,23H,3-4,13H2,1-2H3.
What are the key properties of N-[4-[3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
N-[4-[3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide has a molecular weight of 403.48 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 4529476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).