N-[4-[2-(2-ethylbutanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C22H27N3O3S — CID 3417745

IUPACN-[4-[2-(2-ethylbutanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCC(CC)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccccc1
InChIInChI=1S/C22H27N3O3S/c1-4-16(5-2)22(26)25-21(18-9-7-6-8-10-18)15-20(23-25)17-11-13-19(14-12-17)24-29(3,27)28/h6-14,16,21,24H,4-5,15H2,1-3H3
InChIKeyDFHGKXFEASXWGT-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.17
Rot. Bonds7

About N-[4-[2-(2-ethylbutanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

N-[4-[2-(2-ethylbutanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 3417745) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[4-[2-(2-ethylbutanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2-ethylbutanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID3417745
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[4-[2-(2-ethylbutanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCC(CC)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccccc1
InChIInChI=1S/C22H27N3O3S/c1-4-16(5-2)22(26)25-21(18-9-7-6-8-10-18)15-20(23-25)17-11-13-19(14-12-17)24-29(3,27)28/h6-14,16,21,24H,4-5,15H2,1-3H3
InChIKeyDFHGKXFEASXWGT-UHFFFAOYSA-N
XLogP4.17
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.17
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-(3-{1-benzoyl-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl}phenyl)methanesulfonamide
CID 2978894
N-[4-[2-(cyclohexanecarbonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 4087131
N-{4-[1-(2-methylpropanoyl)-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl}methanesulfonamide
CID 4092587
N-[4-(2-methylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide
CID 4571186
6-(4-Methanesulfonamidophenyl)-2-phenyl-4,5-dihydropyridazin-3(2h)-one
CID 25154761
1-(5-(4-(dimethylamino)phenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 2885709
N-[4-[2-(2-ethylbutanoyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 3350143
N-[4-[3-[4-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 16189458
TAT-ENA-80bfd3e5-45
CID 42956560
N-(4-(1-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-4
CID 4164844

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-ethylbutanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-(2-ethylbutanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 3417745) is N-[4-[2-(2-ethylbutanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(2-ethylbutanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(2-ethylbutanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CCC(CC)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccccc1.
What is the InChIKey of N-[4-[2-(2-ethylbutanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is DFHGKXFEASXWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-4-16(5-2)22(26)25-21(18-9-7-6-8-10-18)15-20(23-25)17-11-13-19(14-12-17)24-29(3,27)28/h6-14,16,21,24H,4-5,15H2,1-3H3.
What are the key properties of N-[4-[2-(2-ethylbutanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[4-[2-(2-ethylbutanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 413.54 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-ethylbutanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 3417745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).