2-chloro-N-[4-[1-methyl-5-[[3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]benzoyl]amino]pyrazol-3-yl]phenyl]benzamide

C32H25ClN8O6 — CID 175958554

About 2-chloro-N-[4-[1-methyl-5-[[3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]benzoyl]amino]pyrazol-3-yl]phenyl]benzamide

2-chloro-N-[4-[1-methyl-5-[[3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]benzoyl]amino]pyrazol-3-yl]phenyl]benzamide (PubChem CID 175958554) has the molecular formula C32H25ClN8O6 and a molecular weight of 653.06 g/mol. Its IUPAC name is 2-chloro-N-[4-[1-methyl-5-[[3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]benzoyl]amino]pyrazol-3-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[1-methyl-5-[[3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]benzoyl]amino]pyrazol-3-yl]phenyl]benzamide
• PubChem CID: 175958554
• Molecular Formula: C32H25ClN8O6
• Molecular Weight: 653.06 g/mol
• Exact Mass: 652.16
• IUPAC Name: 2-chloro-N-[4-[1-methyl-5-[[3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]benzoyl]amino]pyrazol-3-yl]phenyl]benzamide
• SMILES: Cn1nc(-c2ccc(NC(=O)c3ccccc3Cl)cc2)cc1NC(=O)c1cccc(OCCNc2ccc([N+](=O)[O-])c3nonc23)c1
• InChI: InChI=1S/C32H25ClN8O6/c1-40-28(18-26(37-40)19-9-11-21(12-10-19)35-32(43)23-7-2-3-8-24(23)33)36-31(42)20-5-4-6-22(17-20)46-16-15-34-25-13-14-27(41(44)45)30-29(25)38-47-39-30/h2-14,17-18,34H,15-16H2,1H3,(H,35,43)(H,36,42)
• InChIKey: FRHVSGNCKOSHDE-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 179.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.06
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-chloro-N-[4-[1-methyl-5-[[3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]benzoyl]amino]pyrazol-3-yl]phenyl]benzamide?

The IUPAC name of 2-chloro-N-[4-[1-methyl-5-[[3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]benzoyl]amino]pyrazol-3-yl]phenyl]benzamide (CID 175958554) is 2-chloro-N-[4-[1-methyl-5-[[3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]benzoyl]amino]pyrazol-3-yl]phenyl]benzamide.

What is the SMILES notation for 2-chloro-N-[4-[1-methyl-5-[[3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]benzoyl]amino]pyrazol-3-yl]phenyl]benzamide?

The canonical SMILES for 2-chloro-N-[4-[1-methyl-5-[[3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]benzoyl]amino]pyrazol-3-yl]phenyl]benzamide is Cn1nc(-c2ccc(NC(=O)c3ccccc3Cl)cc2)cc1NC(=O)c1cccc(OCCNc2ccc([N+](=O)[O-])c3nonc23)c1.

What is the InChIKey of 2-chloro-N-[4-[1-methyl-5-[[3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]benzoyl]amino]pyrazol-3-yl]phenyl]benzamide?

The InChIKey is FRHVSGNCKOSHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN8O6/c1-40-28(18-26(37-40)19-9-11-21(12-10-19)35-32(43)23-7-2-3-8-24(23)33)36-31(42)20-5-4-6-22(17-20)46-16-15-34-25-13-14-27(41(44)45)30-29(25)38-47-39-30/h2-14,17-18,34H,15-16H2,1H3,(H,35,43)(H,36,42).

What are the key properties of 2-chloro-N-[4-[1-methyl-5-[[3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]benzoyl]amino]pyrazol-3-yl]phenyl]benzamide?

2-chloro-N-[4-[1-methyl-5-[[3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]benzoyl]amino]pyrazol-3-yl]phenyl]benzamide has a molecular weight of 653.06 g/mol, XLogP of 6.18, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[1-methyl-5-[[3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]benzoyl]amino]pyrazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 175958554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).