N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide

C21H16FN5O4 — CID 42100095

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide (PubChem CID 42100095) has the molecular formula C21H16FN5O4 and a molecular weight of 421.39 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
• PubChem CID: 42100095
• Molecular Formula: C21H16FN5O4
• Molecular Weight: 421.39 g/mol
• Exact Mass: 421.12
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
• SMILES: O=C(Cn1ncn2nc(-c3ccc(F)cc3)cc2c1=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H16FN5O4/c22-14-3-1-13(2-4-14)16-10-17-21(29)26(23-12-27(17)25-16)11-20(28)24-15-5-6-18-19(9-15)31-8-7-30-18/h1-6,9-10,12H,7-8,11H2,(H,24,28)
• InChIKey: BMPPKGVPRUXADD-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.39
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide (CID 42100095) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide is O=C(Cn1ncn2nc(-c3ccc(F)cc3)cc2c1=O)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?

The InChIKey is BMPPKGVPRUXADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O4/c22-14-3-1-13(2-4-14)16-10-17-21(29)26(23-12-27(17)25-16)11-20(28)24-15-5-6-18-19(9-15)31-8-7-30-18/h1-6,9-10,12H,7-8,11H2,(H,24,28).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide has a molecular weight of 421.39 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide is sourced from PubChem (CID 42100095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).