(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone

C25H32N6O3 — CID 55754944

About (1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone

(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 55754944) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is (1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
• PubChem CID: 55754944
• Molecular Formula: C25H32N6O3
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.25
• IUPAC Name: (1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
• SMILES: Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)c12
• InChI: InChI=1S/C25H32N6O3/c1-16(2)19-15-18(22-17(3)27-30(23(22)26-19)25(4,5)6)24(32)29-13-11-28(12-14-29)20-9-7-8-10-21(20)31(33)34/h7-10,15-16H,11-14H2,1-6H3
• InChIKey: HRIVWPVSIIAECL-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 97.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 (1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone?

The IUPAC name of (1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone (CID 55754944) is (1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for (1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone?

The canonical SMILES for (1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone is Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)c12.

What is the InChIKey of (1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone?

The InChIKey is HRIVWPVSIIAECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-16(2)19-15-18(22-17(3)27-30(23(22)26-19)25(4,5)6)24(32)29-13-11-28(12-14-29)20-9-7-8-10-21(20)31(33)34/h7-10,15-16H,11-14H2,1-6H3.

What are the key properties of (1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone?

(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 464.57 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55754944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).