1-(1,3-benzodioxol-5-ylmethyl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxopyrrolidine-2-carboxamide

C25H26N4O4 — CID 91955244

About 1-(1,3-benzodioxol-5-ylmethyl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxopyrrolidine-2-carboxamide

1-(1,3-benzodioxol-5-ylmethyl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 91955244) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 91955244
• Molecular Formula: C25H26N4O4
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.20
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxopyrrolidine-2-carboxamide
• SMILES: Cc1cc(C)n(Cc2cccc(NC(=O)C3CCC(=O)N3Cc3ccc4c(c3)OCO4)c2)n1
• InChI: InChI=1S/C25H26N4O4/c1-16-10-17(2)29(27-16)14-18-4-3-5-20(11-18)26-25(31)21-7-9-24(30)28(21)13-19-6-8-22-23(12-19)33-15-32-22/h3-6,8,10-12,21H,7,9,13-15H2,1-2H3,(H,26,31)
• InChIKey: WVPXXNDOCCOIDA-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxopyrrolidine-2-carboxamide (CID 91955244) is 1-(1,3-benzodioxol-5-ylmethyl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxopyrrolidine-2-carboxamide is Cc1cc(C)n(Cc2cccc(NC(=O)C3CCC(=O)N3Cc3ccc4c(c3)OCO4)c2)n1.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is WVPXXNDOCCOIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-16-10-17(2)29(27-16)14-18-4-3-5-20(11-18)26-25(31)21-7-9-24(30)28(21)13-19-6-8-22-23(12-19)33-15-32-22/h3-6,8,10-12,21H,7,9,13-15H2,1-2H3,(H,26,31).

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxopyrrolidine-2-carboxamide?

1-(1,3-benzodioxol-5-ylmethyl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 91955244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).