N-[[(2S,3R)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide

C24H28N6O2 — CID 166423322

About N-[[(2S,3R)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide

N-[[(2S,3R)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide (PubChem CID 166423322) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is N-[[(2S,3R)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[[(2S,3R)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
• PubChem CID: 166423322
• Molecular Formula: C24H28N6O2
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.23
• IUPAC Name: N-[[(2S,3R)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
• SMILES: C#CCCC1(CCC(=O)NC[C@H]2CC(=O)N(C)[C@@H]2c2cnn(Cc3ccccc3)c2)N=N1
• InChI: InChI=1S/C24H28N6O2/c1-3-4-11-24(27-28-24)12-10-21(31)25-14-19-13-22(32)29(2)23(19)20-15-26-30(17-20)16-18-8-6-5-7-9-18/h1,5-9,15,17,19,23H,4,10-14,16H2,2H3,(H,25,31)/t19-,23+/m1/s1
• InChIKey: GLIZUBRMRCKQOP-XXBNENTESA-N
• XLogP: 2.92
• TPSA: 91.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide?

The IUPAC name of N-[[(2S,3R)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide (CID 166423322) is N-[[(2S,3R)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide.

What is the SMILES notation for N-[[(2S,3R)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide?

The canonical SMILES for N-[[(2S,3R)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide is C#CCCC1(CCC(=O)NC[C@H]2CC(=O)N(C)[C@@H]2c2cnn(Cc3ccccc3)c2)N=N1.

What is the InChIKey of N-[[(2S,3R)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide?

The InChIKey is GLIZUBRMRCKQOP-XXBNENTESA-N. The full InChI is InChI=1S/C24H28N6O2/c1-3-4-11-24(27-28-24)12-10-21(31)25-14-19-13-22(32)29(2)23(19)20-15-26-30(17-20)16-18-8-6-5-7-9-18/h1,5-9,15,17,19,23H,4,10-14,16H2,2H3,(H,25,31)/t19-,23+/m1/s1.

What are the key properties of N-[[(2S,3R)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide?

N-[[(2S,3R)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide has a molecular weight of 432.53 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,3R)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide is sourced from PubChem (CID 166423322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).