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

C26H24F3N3O5S — CID 71449609

IUPACN-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3)C2)cc1OC
InChIInChI=1S/C26H24F3N3O5S/c1-16(33)32-23(15-22(30-32)18-6-13-24(36-2)25(14-18)37-3)17-4-9-20(10-5-17)31-38(34,35)21-11-7-19(8-12-21)26(27,28)29/h4-14,23,31H,15H2,1-3H3
InChIKeyAKBDWYUXOMPCLP-UHFFFAOYSA-N
MW547.56 g/mol
LogP5.22
Rot. Bonds7

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

N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 71449609) has the molecular formula C26H24F3N3O5S and a molecular weight of 547.56 g/mol. Its IUPAC name is N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID71449609
Molecular FormulaC26H24F3N3O5S
Molecular Weight547.56 g/mol
Exact Mass547.14
IUPAC NameN-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3)C2)cc1OC
InChIInChI=1S/C26H24F3N3O5S/c1-16(33)32-23(15-22(30-32)18-6-13-24(36-2)25(14-18)37-3)17-4-9-20(10-5-17)31-38(34,35)21-11-7-19(8-12-21)26(27,28)29/h4-14,23,31H,15H2,1-3H3
InChIKeyAKBDWYUXOMPCLP-UHFFFAOYSA-N
XLogP5.22
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.56
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 71449609) is N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is COc1ccc(C2=NN(C(C)=O)C(c3ccc(NS(=O)(=O)c4ccc(C(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-(trifluoromethyl)benzenesulfonamide?
The InChIKey is AKBDWYUXOMPCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O5S/c1-16(33)32-23(15-22(30-32)18-6-13-24(36-2)25(14-18)37-3)17-4-9-20(10-5-17)31-38(34,35)21-11-7-19(8-12-21)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-(trifluoromethyl)benzenesulfonamide?
N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 547.56 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71449609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).