1-(3-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide

C23H21BrN4O4 — CID 90622513

About 1-(3-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide

1-(3-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 90622513) has the molecular formula C23H21BrN4O4 and a molecular weight of 497.35 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 90622513
• Molecular Formula: C23H21BrN4O4
• Molecular Weight: 497.35 g/mol
• Exact Mass: 496.07
• IUPAC Name: 1-(3-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide
• SMILES: O=C(Nc1cnn(CC2COc3ccccc3O2)c1)C1CC(=O)N(c2cccc(Br)c2)C1
• InChI: InChI=1S/C23H21BrN4O4/c24-16-4-3-5-18(9-16)28-11-15(8-22(28)29)23(30)26-17-10-25-27(12-17)13-19-14-31-20-6-1-2-7-21(20)32-19/h1-7,9-10,12,15,19H,8,11,13-14H2,(H,26,30)
• InChIKey: FDVSMFUWJVGGJX-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.35
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of 1-(3-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide (CID 90622513) is 1-(3-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(3-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for 1-(3-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide is O=C(Nc1cnn(CC2COc3ccccc3O2)c1)C1CC(=O)N(c2cccc(Br)c2)C1.

What is the InChIKey of 1-(3-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is FDVSMFUWJVGGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O4/c24-16-4-3-5-18(9-16)28-11-15(8-22(28)29)23(30)26-17-10-25-27(12-17)13-19-14-31-20-6-1-2-7-21(20)32-19/h1-7,9-10,12,15,19H,8,11,13-14H2,(H,26,30).

What are the key properties of 1-(3-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide?

1-(3-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 497.35 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 90622513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).