5-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(diethylamino)-1,3-dihydrobenzimidazol-2-one

C23H25BrN6O2 — CID 137074257

About 5-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(diethylamino)-1,3-dihydrobenzimidazol-2-one

5-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(diethylamino)-1,3-dihydrobenzimidazol-2-one (PubChem CID 137074257) has the molecular formula C23H25BrN6O2 and a molecular weight of 497.40 g/mol. Its IUPAC name is 5-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(diethylamino)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(diethylamino)-1,3-dihydrobenzimidazol-2-one
• PubChem CID: 137074257
• Molecular Formula: C23H25BrN6O2
• Molecular Weight: 497.40 g/mol
• Exact Mass: 496.12
• IUPAC Name: 5-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(diethylamino)-1,3-dihydrobenzimidazol-2-one
• SMILES: CCN(CC)c1cc2[nH]c(=O)[nH]c2cc1/N=C/c1c(C)[nH]n(-c2ccc(Br)cc2C)c1=O
• InChI: InChI=1S/C23H25BrN6O2/c1-5-29(6-2)21-11-18-17(26-23(32)27-18)10-19(21)25-12-16-14(4)28-30(22(16)31)20-8-7-15(24)9-13(20)3/h7-12,28H,5-6H2,1-4H3,(H2,26,27,32)/b25-12+
• InChIKey: UKOKPEWQZYXWDY-BRJLIKDPSA-N
• XLogP: 4.31
• TPSA: 102.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.40
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(diethylamino)-1,3-dihydrobenzimidazol-2-one?

The IUPAC name of 5-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(diethylamino)-1,3-dihydrobenzimidazol-2-one (CID 137074257) is 5-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(diethylamino)-1,3-dihydrobenzimidazol-2-one.

What is the SMILES notation for 5-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(diethylamino)-1,3-dihydrobenzimidazol-2-one?

The canonical SMILES for 5-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(diethylamino)-1,3-dihydrobenzimidazol-2-one is CCN(CC)c1cc2[nH]c(=O)[nH]c2cc1/N=C/c1c(C)[nH]n(-c2ccc(Br)cc2C)c1=O.

What is the InChIKey of 5-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(diethylamino)-1,3-dihydrobenzimidazol-2-one?

The InChIKey is UKOKPEWQZYXWDY-BRJLIKDPSA-N. The full InChI is InChI=1S/C23H25BrN6O2/c1-5-29(6-2)21-11-18-17(26-23(32)27-18)10-19(21)25-12-16-14(4)28-30(22(16)31)20-8-7-15(24)9-13(20)3/h7-12,28H,5-6H2,1-4H3,(H2,26,27,32)/b25-12+.

What are the key properties of 5-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(diethylamino)-1,3-dihydrobenzimidazol-2-one?

5-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(diethylamino)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 497.40 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(diethylamino)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 137074257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).