2-(benzotriazol-1-yloxy)-1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C23H21N5O4S — CID 31323203

About 2-(benzotriazol-1-yloxy)-1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-(benzotriazol-1-yloxy)-1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 31323203) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-(benzotriazol-1-yloxy)-1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-(benzotriazol-1-yloxy)-1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 31323203
• Molecular Formula: C23H21N5O4S
• Molecular Weight: 463.52 g/mol
• Exact Mass: 463.13
• IUPAC Name: 2-(benzotriazol-1-yloxy)-1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COn2nnc3ccccc32)cc1OC
• InChI: InChI=1S/C23H21N5O4S/c1-30-20-10-9-15(12-21(20)31-2)19-13-17(22-8-5-11-33-22)25-27(19)23(29)14-32-28-18-7-4-3-6-16(18)24-26-28/h3-12,19H,13-14H2,1-2H3/t19-/m1/s1
• InChIKey: NREJIZJSCYHHMY-LJQANCHMSA-N
• XLogP: 3.32
• TPSA: 91.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.52
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yloxy)-1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-(benzotriazol-1-yloxy)-1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 31323203) is 2-(benzotriazol-1-yloxy)-1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-(benzotriazol-1-yloxy)-1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-(benzotriazol-1-yloxy)-1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COn2nnc3ccccc32)cc1OC.

What is the InChIKey of 2-(benzotriazol-1-yloxy)-1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is NREJIZJSCYHHMY-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-30-20-10-9-15(12-21(20)31-2)19-13-17(22-8-5-11-33-22)25-27(19)23(29)14-32-28-18-7-4-3-6-16(18)24-26-28/h3-12,19H,13-14H2,1-2H3/t19-/m1/s1.

What are the key properties of 2-(benzotriazol-1-yloxy)-1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

2-(benzotriazol-1-yloxy)-1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 463.52 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzotriazol-1-yloxy)-1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 31323203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).