1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-7aH-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C25H18F3N7O2 — CID 23646201

About 1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-7aH-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-7aH-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 23646201) has the molecular formula C25H18F3N7O2 and a molecular weight of 505.46 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-7aH-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-7aH-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 23646201
• Molecular Formula: C25H18F3N7O2
• Molecular Weight: 505.46 g/mol
• Exact Mass: 505.15
• IUPAC Name: 1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-7aH-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(N3C(=O)N=C4C=CC=CC43)cc2)c1
• InChI: InChI=1S/C25H18F3N7O2/c26-25(27,28)21-13-20(35(33-21)17-5-3-4-14(12-17)22(29)30)23(36)31-15-8-10-16(11-9-15)34-19-7-2-1-6-18(19)32-24(34)37/h1-13,19H,(H3,29,30)(H,31,36)
• InChIKey: FWMYULUWVDVLOE-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 129.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.46
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-7aH-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-7aH-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 23646201) is 1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-7aH-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-7aH-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-7aH-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(N3C(=O)N=C4C=CC=CC43)cc2)c1.

What is the InChIKey of 1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-7aH-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is FWMYULUWVDVLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N7O2/c26-25(27,28)21-13-20(35(33-21)17-5-3-4-14(12-17)22(29)30)23(36)31-15-8-10-16(11-9-15)34-19-7-2-1-6-18(19)32-24(34)37/h1-13,19H,(H3,29,30)(H,31,36).

What are the key properties of 1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-7aH-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-7aH-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 505.46 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-7aH-benzimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23646201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).