3-(3-but-3-ynyldiazirin-3-yl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpropanamide

C22H27N5O — CID 166417713

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpropanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpropanamide (PubChem CID 166417713) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpropanamide
• PubChem CID: 166417713
• Molecular Formula: C22H27N5O
• Molecular Weight: 377.49 g/mol
• Exact Mass: 377.22
• IUPAC Name: 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpropanamide
• SMILES: C#CCCC1(CCC(=O)N(C)Cc2c(C)nn(-c3ccccc3C)c2C)N=N1
• InChI: InChI=1S/C22H27N5O/c1-6-7-13-22(24-25-22)14-12-21(28)26(5)15-19-17(3)23-27(18(19)4)20-11-9-8-10-16(20)2/h1,8-11H,7,12-15H2,2-5H3
• InChIKey: SBZXJPAHAIRCCI-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 62.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.49
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
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-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpropanamide?

The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpropanamide (CID 166417713) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpropanamide.

What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpropanamide?

The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpropanamide is C#CCCC1(CCC(=O)N(C)Cc2c(C)nn(-c3ccccc3C)c2C)N=N1.

What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpropanamide?

The InChIKey is SBZXJPAHAIRCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-6-7-13-22(24-25-22)14-12-21(28)26(5)15-19-17(3)23-27(18(19)4)20-11-9-8-10-16(20)2/h1,8-11H,7,12-15H2,2-5H3.

What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpropanamide?

3-(3-but-3-ynyldiazirin-3-yl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpropanamide has a molecular weight of 377.49 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 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-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpropanamide is sourced from PubChem (CID 166417713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).