(1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-(3-methyl-4-phenylbenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate

C29H32N6O3 — CID 90378094

About (1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-(3-methyl-4-phenylbenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate

(1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-(3-methyl-4-phenylbenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate (PubChem CID 90378094) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is (1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-(3-methyl-4-phenylbenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate.

Molecular Properties

• Compound Name: (1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-(3-methyl-4-phenylbenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
• PubChem CID: 90378094
• Molecular Formula: C29H32N6O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: (1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-(3-methyl-4-phenylbenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
• SMILES: Cc1cc(C(=O)N(C2CC2)C2CCc3nn(C(=O)OC(C)(C)CN=[N+]=[N-])cc3C2)ccc1-c1ccccc1
• InChI: InChI=1S/C29H32N6O3/c1-19-15-21(9-13-25(19)20-7-5-4-6-8-20)27(36)35(23-10-11-23)24-12-14-26-22(16-24)17-34(32-26)28(37)38-29(2,3)18-31-33-30/h4-9,13,15,17,23-24H,10-12,14,16,18H2,1-3H3
• InChIKey: HCOIFFOXWUDHOH-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 113.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-(3-methyl-4-phenylbenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?

The IUPAC name of (1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-(3-methyl-4-phenylbenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate (CID 90378094) is (1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-(3-methyl-4-phenylbenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate.

What is the SMILES notation for (1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-(3-methyl-4-phenylbenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?

The canonical SMILES for (1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-(3-methyl-4-phenylbenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate is Cc1cc(C(=O)N(C2CC2)C2CCc3nn(C(=O)OC(C)(C)CN=[N+]=[N-])cc3C2)ccc1-c1ccccc1.

What is the InChIKey of (1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-(3-methyl-4-phenylbenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?

The InChIKey is HCOIFFOXWUDHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-19-15-21(9-13-25(19)20-7-5-4-6-8-20)27(36)35(23-10-11-23)24-12-14-26-22(16-24)17-34(32-26)28(37)38-29(2,3)18-31-33-30/h4-9,13,15,17,23-24H,10-12,14,16,18H2,1-3H3.

What are the key properties of (1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-(3-methyl-4-phenylbenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?

(1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-(3-methyl-4-phenylbenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-(3-methyl-4-phenylbenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate is sourced from PubChem (CID 90378094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).