[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-[3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidate

C27H20F3N7O2 — CID 147251289

About [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-[3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidate

[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-[3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidate (PubChem CID 147251289) has the molecular formula C27H20F3N7O2 and a molecular weight of 531.50 g/mol. Its IUPAC name is [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-[3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidate.

Molecular Properties

• Compound Name: [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-[3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidate
• PubChem CID: 147251289
• Molecular Formula: C27H20F3N7O2
• Molecular Weight: 531.50 g/mol
• Exact Mass: 531.16
• IUPAC Name: [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-[3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidate
• SMILES: [H]/N=C(/OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C27H20F3N7O2/c28-27(29,30)21-14-15-37(36-21)18-12-10-17(11-13-18)23(31)39-26(32)35-24-25(38)33-20-9-5-4-8-19(20)22(34-24)16-6-2-1-3-7-16/h1-15,24,31H,(H2,32,35)(H,33,38)/b31-23+
• InChIKey: CMSXVUHCBMBNKG-UQRQXUALSA-N
• XLogP: 4.36
• TPSA: 130.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.50
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-[3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidate?

The IUPAC name of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-[3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidate (CID 147251289) is [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-[3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidate.

What is the SMILES notation for [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-[3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidate?

The canonical SMILES for [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-[3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidate is [H]/N=C(/OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1.

What is the InChIKey of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-[3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidate?

The InChIKey is CMSXVUHCBMBNKG-UQRQXUALSA-N. The full InChI is InChI=1S/C27H20F3N7O2/c28-27(29,30)21-14-15-37(36-21)18-12-10-17(11-13-18)23(31)39-26(32)35-24-25(38)33-20-9-5-4-8-19(20)22(34-24)16-6-2-1-3-7-16/h1-15,24,31H,(H2,32,35)(H,33,38)/b31-23+.

What are the key properties of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-[3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidate?

[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-[3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidate has a molecular weight of 531.50 g/mol, XLogP of 4.36, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-[3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidate is sourced from PubChem (CID 147251289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).