3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethyl]propanamide

C16H22N6O — CID 166409432

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethyl]propanamide (PubChem CID 166409432) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethyl]propanamide
• PubChem CID: 166409432
• Molecular Formula: C16H22N6O
• Molecular Weight: 314.39 g/mol
• Exact Mass: 314.19
• IUPAC Name: 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethyl]propanamide
• SMILES: C#CCCC1(CCC(=O)NCCN2CCn3nccc3C2)N=N1
• InChI: InChI=1S/C16H22N6O/c1-2-3-6-16(19-20-16)7-4-15(23)17-9-10-21-11-12-22-14(13-21)5-8-18-22/h1,5,8H,3-4,6-7,9-13H2,(H,17,23)
• InChIKey: ZGADTXQABXHKJQ-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 74.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.39
LogP ≤ 5	1.17
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 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethyl]propanamide?

The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethyl]propanamide (CID 166409432) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethyl]propanamide.

What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethyl]propanamide?

The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethyl]propanamide is C#CCCC1(CCC(=O)NCCN2CCn3nccc3C2)N=N1.

What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethyl]propanamide?

The InChIKey is ZGADTXQABXHKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-2-3-6-16(19-20-16)7-4-15(23)17-9-10-21-11-12-22-14(13-21)5-8-18-22/h1,5,8H,3-4,6-7,9-13H2,(H,17,23).

What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethyl]propanamide?

3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethyl]propanamide has a molecular weight of 314.39 g/mol, XLogP of 1.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethyl]propanamide is sourced from PubChem (CID 166409432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).