5-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-morpholin-4-ylbenzimidazol-2-one

C24H25FN6O3 — CID 137075237

About 5-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-morpholin-4-ylbenzimidazol-2-one

5-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-morpholin-4-ylbenzimidazol-2-one (PubChem CID 137075237) has the molecular formula C24H25FN6O3 and a molecular weight of 464.50 g/mol. Its IUPAC name is 5-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-morpholin-4-ylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-morpholin-4-ylbenzimidazol-2-one
• PubChem CID: 137075237
• Molecular Formula: C24H25FN6O3
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.20
• IUPAC Name: 5-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-morpholin-4-ylbenzimidazol-2-one
• SMILES: Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1cc2c(cc1N1CCOCC1)n(C)c(=O)n2C
• InChI: InChI=1S/C24H25FN6O3/c1-15-18(23(32)31(27-15)17-6-4-16(25)5-7-17)14-26-19-12-21-22(29(3)24(33)28(21)2)13-20(19)30-8-10-34-11-9-30/h4-7,12-14,27H,8-11H2,1-3H3/b26-14+
• InChIKey: NOBWCFLVQTXMIK-VULFUBBASA-N
• XLogP: 2.39
• TPSA: 89.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.50
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-morpholin-4-ylbenzimidazol-2-one?

The IUPAC name of 5-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-morpholin-4-ylbenzimidazol-2-one (CID 137075237) is 5-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-morpholin-4-ylbenzimidazol-2-one.

What is the SMILES notation for 5-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-morpholin-4-ylbenzimidazol-2-one?

The canonical SMILES for 5-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-morpholin-4-ylbenzimidazol-2-one is Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1cc2c(cc1N1CCOCC1)n(C)c(=O)n2C.

What is the InChIKey of 5-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-morpholin-4-ylbenzimidazol-2-one?

The InChIKey is NOBWCFLVQTXMIK-VULFUBBASA-N. The full InChI is InChI=1S/C24H25FN6O3/c1-15-18(23(32)31(27-15)17-6-4-16(25)5-7-17)14-26-19-12-21-22(29(3)24(33)28(21)2)13-20(19)30-8-10-34-11-9-30/h4-7,12-14,27H,8-11H2,1-3H3/b26-14+.

What are the key properties of 5-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-morpholin-4-ylbenzimidazol-2-one?

5-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-morpholin-4-ylbenzimidazol-2-one has a molecular weight of 464.50 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-morpholin-4-ylbenzimidazol-2-one is sourced from PubChem (CID 137075237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).