(2,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C29H24N6O3 — CID 46079190

About (2,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

(2,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 46079190) has the molecular formula C29H24N6O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is (2,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (2,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• PubChem CID: 46079190
• Molecular Formula: C29H24N6O3
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.19
• IUPAC Name: (2,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• SMILES: O=C(c1cc(-c2ccccc2)nc2cc(-c3ccccc3)nn12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C29H24N6O3/c36-29(33-17-15-32(16-18-33)23-11-13-24(14-12-23)35(37)38)27-19-25(21-7-3-1-4-8-21)30-28-20-26(31-34(27)28)22-9-5-2-6-10-22/h1-14,19-20H,15-18H2
• InChIKey: MFEBNAKBNCLWPH-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 96.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	4.93
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 (2,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The IUPAC name of (2,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 46079190) is (2,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

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

The canonical SMILES for (2,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is O=C(c1cc(-c2ccccc2)nc2cc(-c3ccccc3)nn12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.

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

The InChIKey is MFEBNAKBNCLWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O3/c36-29(33-17-15-32(16-18-33)23-11-13-24(14-12-23)35(37)38)27-19-25(21-7-3-1-4-8-21)30-28-20-26(31-34(27)28)22-9-5-2-6-10-22/h1-14,19-20H,15-18H2.

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

(2,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 504.55 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46079190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).