3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide

C21H23N5O — CID 166409248

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide (PubChem CID 166409248) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide
• PubChem CID: 166409248
• Molecular Formula: C21H23N5O
• Molecular Weight: 361.45 g/mol
• Exact Mass: 361.19
• IUPAC Name: 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide
• SMILES: C#CCCC1(CCC(=O)NCc2nn(-c3ccccc3)c3c2CCC3)N=N1
• InChI: InChI=1S/C21H23N5O/c1-2-3-13-21(24-25-21)14-12-20(27)22-15-18-17-10-7-11-19(17)26(23-18)16-8-5-4-6-9-16/h1,4-6,8-9H,3,7,10-15H2,(H,22,27)
• InChIKey: QOHZQXQYVWTDHW-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 71.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.45
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide?

The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide (CID 166409248) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide.

What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide?

The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide is C#CCCC1(CCC(=O)NCc2nn(-c3ccccc3)c3c2CCC3)N=N1.

What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide?

The InChIKey is QOHZQXQYVWTDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-2-3-13-21(24-25-21)14-12-20(27)22-15-18-17-10-7-11-19(17)26(23-18)16-8-5-4-6-9-16/h1,4-6,8-9H,3,7,10-15H2,(H,22,27).

What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide?

3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide has a molecular weight of 361.45 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide is sourced from PubChem (CID 166409248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).