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

C25H22F3N3O4S — CID 71060233

IUPACN-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(C2CC(c3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3)=NN2C(C)=O)cc1
InChIInChI=1S/C25H22F3N3O4S/c1-16(32)31-23(18-9-13-20(35-2)14-10-18)15-22(29-31)17-7-11-19(12-8-17)30-36(33,34)24-6-4-3-5-21(24)25(26,27)28/h3-14,23,30H,15H2,1-2H3
InChIKeyQSPBOFGMHCQRQG-UHFFFAOYSA-N
MW517.53 g/mol
LogP5.21
Rot. Bonds6

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

N-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 71060233) has the molecular formula C25H22F3N3O4S and a molecular weight of 517.53 g/mol. Its IUPAC name is N-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID71060233
Molecular FormulaC25H22F3N3O4S
Molecular Weight517.53 g/mol
Exact Mass517.13
IUPAC NameN-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(C2CC(c3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3)=NN2C(C)=O)cc1
InChIInChI=1S/C25H22F3N3O4S/c1-16(32)31-23(18-9-13-20(35-2)14-10-18)15-22(29-31)17-7-11-19(12-8-17)30-36(33,34)24-6-4-3-5-21(24)25(26,27)28/h3-14,23,30H,15H2,1-2H3
InChIKeyQSPBOFGMHCQRQG-UHFFFAOYSA-N
XLogP5.21
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.53
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(trifluoromethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 15176593
4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-N-ethylbenzenesulfonamide
CID 71060186
3-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]anilino]benzenesulfonamide
CID 71060605
N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081063
N-[4-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-fluorobenzenesulfonamide
CID 71060265
N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-methylbenzenesulfonamide
CID 71462131
1-[(3S)-5-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97072186
N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide
CID 10770059
N-[4-[(3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 27280825
2-(benzenesulfonyl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 112779771
N-[4-[2-acetyl-3-(3-bromophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide
CID 10651914
[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3753761

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(trifluoromethyl)benzenesulfonamide (CID 71060233) is N-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(trifluoromethyl)benzenesulfonamide is COc1ccc(C2CC(c3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3)=NN2C(C)=O)cc1.
What is the InChIKey of N-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QSPBOFGMHCQRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4S/c1-16(32)31-23(18-9-13-20(35-2)14-10-18)15-22(29-31)17-7-11-19(12-8-17)30-36(33,34)24-6-4-3-5-21(24)25(26,27)28/h3-14,23,30H,15H2,1-2H3.
What are the key properties of N-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 517.53 g/mol, XLogP of 5.21, 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-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71060233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).