4-[[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]pyrrolidin-1-yl]methyl]-1-methylpyrazole-3-carboxamide

C18H25N7O2 — CID 166423291

About 4-[[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]pyrrolidin-1-yl]methyl]-1-methylpyrazole-3-carboxamide

4-[[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]pyrrolidin-1-yl]methyl]-1-methylpyrazole-3-carboxamide (PubChem CID 166423291) has the molecular formula C18H25N7O2 and a molecular weight of 371.45 g/mol. Its IUPAC name is 4-[[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]pyrrolidin-1-yl]methyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]pyrrolidin-1-yl]methyl]-1-methylpyrazole-3-carboxamide
• PubChem CID: 166423291
• Molecular Formula: C18H25N7O2
• Molecular Weight: 371.45 g/mol
• Exact Mass: 371.21
• IUPAC Name: 4-[[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]pyrrolidin-1-yl]methyl]-1-methylpyrazole-3-carboxamide
• SMILES: C#CCCC1(CCC(=O)NC2CCN(Cc3cn(C)nc3C(N)=O)C2)N=N1
• InChI: InChI=1S/C18H25N7O2/c1-3-4-7-18(22-23-18)8-5-15(26)20-14-6-9-25(12-14)11-13-10-24(2)21-16(13)17(19)27/h1,10,14H,4-9,11-12H2,2H3,(H2,19,27)(H,20,26)
• InChIKey: FIFJAYBCGVONAA-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 117.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.45
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]pyrrolidin-1-yl]methyl]-1-methylpyrazole-3-carboxamide?

The IUPAC name of 4-[[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]pyrrolidin-1-yl]methyl]-1-methylpyrazole-3-carboxamide (CID 166423291) is 4-[[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]pyrrolidin-1-yl]methyl]-1-methylpyrazole-3-carboxamide.

What is the SMILES notation for 4-[[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]pyrrolidin-1-yl]methyl]-1-methylpyrazole-3-carboxamide?

The canonical SMILES for 4-[[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]pyrrolidin-1-yl]methyl]-1-methylpyrazole-3-carboxamide is C#CCCC1(CCC(=O)NC2CCN(Cc3cn(C)nc3C(N)=O)C2)N=N1.

What is the InChIKey of 4-[[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]pyrrolidin-1-yl]methyl]-1-methylpyrazole-3-carboxamide?

The InChIKey is FIFJAYBCGVONAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O2/c1-3-4-7-18(22-23-18)8-5-15(26)20-14-6-9-25(12-14)11-13-10-24(2)21-16(13)17(19)27/h1,10,14H,4-9,11-12H2,2H3,(H2,19,27)(H,20,26).

What are the key properties of 4-[[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]pyrrolidin-1-yl]methyl]-1-methylpyrazole-3-carboxamide?

4-[[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]pyrrolidin-1-yl]methyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 371.45 g/mol, XLogP of 0.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]pyrrolidin-1-yl]methyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 166423291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).