[2-tert-butyl-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C28H30N6O3 — CID 42877466

About [2-tert-butyl-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[2-tert-butyl-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 42877466) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is [2-tert-butyl-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-tert-butyl-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• PubChem CID: 42877466
• Molecular Formula: C28H30N6O3
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.24
• IUPAC Name: [2-tert-butyl-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• SMILES: Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n3nc(C(C)(C)C)cc3n2)cc1
• InChI: InChI=1S/C28H30N6O3/c1-19-5-7-20(8-6-19)23-17-24(33-26(29-23)18-25(30-33)28(2,3)4)27(35)32-15-13-31(14-16-32)21-9-11-22(12-10-21)34(36)37/h5-12,17-18H,13-16H2,1-4H3
• InChIKey: FKQWFPYPPQKODB-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 96.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The IUPAC name of [2-tert-butyl-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 42877466) is [2-tert-butyl-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [2-tert-butyl-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [2-tert-butyl-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n3nc(C(C)(C)C)cc3n2)cc1.

What is the InChIKey of [2-tert-butyl-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The InChIKey is FKQWFPYPPQKODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-19-5-7-20(8-6-19)23-17-24(33-26(29-23)18-25(30-33)28(2,3)4)27(35)32-15-13-31(14-16-32)21-9-11-22(12-10-21)34(36)37/h5-12,17-18H,13-16H2,1-4H3.

What are the key properties of [2-tert-butyl-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

[2-tert-butyl-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 498.59 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-tert-butyl-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42877466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).