3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one

C26H21N3O4 — CID 135768084

About 3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one

3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one (PubChem CID 135768084) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one.

Molecular Properties

• Compound Name: 3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one
• PubChem CID: 135768084
• Molecular Formula: C26H21N3O4
• Molecular Weight: 439.47 g/mol
• Exact Mass: 439.15
• IUPAC Name: 3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one
• SMILES: Cn1c(=O)c(C2=NN(c3ccccc3)[C@H](c3ccc4c(c3)OCO4)C2)c(O)c2ccccc21
• InChI: InChI=1S/C26H21N3O4/c1-28-20-10-6-5-9-18(20)25(30)24(26(28)31)19-14-21(29(27-19)17-7-3-2-4-8-17)16-11-12-22-23(13-16)33-15-32-22/h2-13,21,30H,14-15H2,1H3/t21-/m0/s1
• InChIKey: SEFWZFKQTWEASW-NRFANRHFSA-N
• XLogP: 4.33
• TPSA: 76.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.47
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one?

The IUPAC name of 3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one (CID 135768084) is 3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one.

What is the SMILES notation for 3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one?

The canonical SMILES for 3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one is Cn1c(=O)c(C2=NN(c3ccccc3)[C@H](c3ccc4c(c3)OCO4)C2)c(O)c2ccccc21.

What is the InChIKey of 3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one?

The InChIKey is SEFWZFKQTWEASW-NRFANRHFSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-28-20-10-6-5-9-18(20)25(30)24(26(28)31)19-14-21(29(27-19)17-7-3-2-4-8-17)16-11-12-22-23(13-16)33-15-32-22/h2-13,21,30H,14-15H2,1H3/t21-/m0/s1.

What are the key properties of 3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one?

3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one has a molecular weight of 439.47 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one is sourced from PubChem (CID 135768084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).