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

C26H24F3N3O6S — CID 71451436

IUPACN-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)cc3)C2)cc1OC
InChIInChI=1S/C26H24F3N3O6S/c1-16(33)32-23(15-22(30-32)18-6-13-24(36-2)25(14-18)37-3)17-4-7-19(8-5-17)31-39(34,35)21-11-9-20(10-12-21)38-26(27,28)29/h4-14,23,31H,15H2,1-3H3
InChIKeyDRJHIMZAFMOOIJ-UHFFFAOYSA-N
MW563.55 g/mol
LogP5.10
Rot. Bonds8

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

N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 71451436) has the molecular formula C26H24F3N3O6S and a molecular weight of 563.55 g/mol. Its IUPAC name is N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID71451436
Molecular FormulaC26H24F3N3O6S
Molecular Weight563.55 g/mol
Exact Mass563.13
IUPAC NameN-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)cc3)C2)cc1OC
InChIInChI=1S/C26H24F3N3O6S/c1-16(33)32-23(15-22(30-32)18-6-13-24(36-2)25(14-18)37-3)17-4-7-19(8-5-17)31-39(34,35)21-11-9-20(10-12-21)38-26(27,28)29/h4-14,23,31H,15H2,1-3H3
InChIKeyDRJHIMZAFMOOIJ-UHFFFAOYSA-N
XLogP5.10
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.55
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 71451436) is N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide is COc1ccc(C2=NN(C(C)=O)C(c3ccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)cc3)C2)cc1OC.
What is the InChIKey of N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is DRJHIMZAFMOOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O6S/c1-16(33)32-23(15-22(30-32)18-6-13-24(36-2)25(14-18)37-3)17-4-7-19(8-5-17)31-39(34,35)21-11-9-20(10-12-21)38-26(27,28)29/h4-14,23,31H,15H2,1-3H3.
What are the key properties of N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 563.55 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 71451436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).