hexyl 3-[[2-[(2-methylpyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate

C34H37N7O6 — CID 67030446

About hexyl 3-[[2-[(2-methylpyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate

hexyl 3-[[2-[(2-methylpyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate (PubChem CID 67030446) has the molecular formula C34H37N7O6 and a molecular weight of 639.71 g/mol. Its IUPAC name is hexyl 3-[[2-[(2-methylpyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: hexyl 3-[[2-[(2-methylpyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate
• PubChem CID: 67030446
• Molecular Formula: C34H37N7O6
• Molecular Weight: 639.71 g/mol
• Exact Mass: 639.28
• IUPAC Name: hexyl 3-[[2-[(2-methylpyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate
• SMILES: CCCCCCOC(=O)n1nc(NC(=O)c2ccccc2NC(=O)c2ccnn2C)c2oc(C(=O)NC(C)(C)c3ccccc3)cc21
• InChI: InChI=1S/C34H37N7O6/c1-5-6-7-13-20-46-33(45)41-26-21-27(32(44)38-34(2,3)22-14-9-8-10-15-22)47-28(26)29(39-41)37-30(42)23-16-11-12-17-24(23)36-31(43)25-18-19-35-40(25)4/h8-12,14-19,21H,5-7,13,20H2,1-4H3,(H,36,43)(H,38,44)(H,37,39,42)
• InChIKey: NGJRTUGBGWXDOB-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 162.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.71
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexyl 3-[[2-[(2-methylpyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate?

The IUPAC name of hexyl 3-[[2-[(2-methylpyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate (CID 67030446) is hexyl 3-[[2-[(2-methylpyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate.

What is the SMILES notation for hexyl 3-[[2-[(2-methylpyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate?

The canonical SMILES for hexyl 3-[[2-[(2-methylpyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate is CCCCCCOC(=O)n1nc(NC(=O)c2ccccc2NC(=O)c2ccnn2C)c2oc(C(=O)NC(C)(C)c3ccccc3)cc21.

What is the InChIKey of hexyl 3-[[2-[(2-methylpyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate?

The InChIKey is NGJRTUGBGWXDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O6/c1-5-6-7-13-20-46-33(45)41-26-21-27(32(44)38-34(2,3)22-14-9-8-10-15-22)47-28(26)29(39-41)37-30(42)23-16-11-12-17-24(23)36-31(43)25-18-19-35-40(25)4/h8-12,14-19,21H,5-7,13,20H2,1-4H3,(H,36,43)(H,38,44)(H,37,39,42).

What are the key properties of hexyl 3-[[2-[(2-methylpyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate?

hexyl 3-[[2-[(2-methylpyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate has a molecular weight of 639.71 g/mol, XLogP of 6.10, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 3-[[2-[(2-methylpyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate is sourced from PubChem (CID 67030446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).