[3-methyl-3-(4-methylphenyl)butanimidoyl] 7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboximidate

C27H33N5O — CID 137203768

About [3-methyl-3-(4-methylphenyl)butanimidoyl] 7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboximidate

[3-methyl-3-(4-methylphenyl)butanimidoyl] 7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboximidate (PubChem CID 137203768) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is [3-methyl-3-(4-methylphenyl)butanimidoyl] 7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboximidate.

Molecular Properties

• Compound Name: [3-methyl-3-(4-methylphenyl)butanimidoyl] 7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboximidate
• PubChem CID: 137203768
• Molecular Formula: C27H33N5O
• Molecular Weight: 443.60 g/mol
• Exact Mass: 443.27
• IUPAC Name: [3-methyl-3-(4-methylphenyl)butanimidoyl] 7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboximidate
• SMILES: [H]/N=C(\O/C(CC(C)(C)c1ccc(C)cc1)=N/[H])c1cnn2c1NC(c1ccccc1)CC2(C)C
• InChI: InChI=1S/C27H33N5O/c1-18-11-13-20(14-12-18)26(2,3)16-23(28)33-24(29)21-17-30-32-25(21)31-22(15-27(32,4)5)19-9-7-6-8-10-19/h6-14,17,22,28-29,31H,15-16H2,1-5H3/b28-23+,29-24-
• InChIKey: PLZSPCVYJJBOQI-ABHBNJMISA-N
• XLogP: 6.17
• TPSA: 86.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.60
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-(4-methylphenyl)butanimidoyl] 7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboximidate?

The IUPAC name of [3-methyl-3-(4-methylphenyl)butanimidoyl] 7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboximidate (CID 137203768) is [3-methyl-3-(4-methylphenyl)butanimidoyl] 7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboximidate.

What is the SMILES notation for [3-methyl-3-(4-methylphenyl)butanimidoyl] 7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboximidate?

The canonical SMILES for [3-methyl-3-(4-methylphenyl)butanimidoyl] 7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboximidate is [H]/N=C(\O/C(CC(C)(C)c1ccc(C)cc1)=N/[H])c1cnn2c1NC(c1ccccc1)CC2(C)C.

What is the InChIKey of [3-methyl-3-(4-methylphenyl)butanimidoyl] 7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboximidate?

The InChIKey is PLZSPCVYJJBOQI-ABHBNJMISA-N. The full InChI is InChI=1S/C27H33N5O/c1-18-11-13-20(14-12-18)26(2,3)16-23(28)33-24(29)21-17-30-32-25(21)31-22(15-27(32,4)5)19-9-7-6-8-10-19/h6-14,17,22,28-29,31H,15-16H2,1-5H3/b28-23+,29-24-.

What are the key properties of [3-methyl-3-(4-methylphenyl)butanimidoyl] 7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboximidate?

[3-methyl-3-(4-methylphenyl)butanimidoyl] 7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboximidate has a molecular weight of 443.60 g/mol, XLogP of 6.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-3-(4-methylphenyl)butanimidoyl] 7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboximidate is sourced from PubChem (CID 137203768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).