methyl (E)-2-[2-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C22H23BrF3N3O6 — CID 153326963

About methyl (E)-2-[2-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 153326963) has the molecular formula C22H23BrF3N3O6 and a molecular weight of 562.34 g/mol. Its IUPAC name is methyl (E)-2-[2-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-[2-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
• PubChem CID: 153326963
• Molecular Formula: C22H23BrF3N3O6
• Molecular Weight: 562.34 g/mol
• Exact Mass: 561.07
• IUPAC Name: methyl (E)-2-[2-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
• SMILES: CO/C=C(/C(=O)OC)c1ccccc1COc1nn(CC(=O)N2CCOCC2)c(Br)c1C(F)(F)F
• InChI: InChI=1S/C22H23BrF3N3O6/c1-32-13-16(21(31)33-2)15-6-4-3-5-14(15)12-35-20-18(22(24,25)26)19(23)29(27-20)11-17(30)28-7-9-34-10-8-28/h3-6,13H,7-12H2,1-2H3/b16-13+
• InChIKey: LBHDXZFTEQPGND-DTQAZKPQSA-N
• XLogP: 3.26
• TPSA: 92.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.34
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The IUPAC name of methyl (E)-2-[2-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 153326963) is methyl (E)-2-[2-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

What is the SMILES notation for methyl (E)-2-[2-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The canonical SMILES for methyl (E)-2-[2-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1nn(CC(=O)N2CCOCC2)c(Br)c1C(F)(F)F.

What is the InChIKey of methyl (E)-2-[2-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The InChIKey is LBHDXZFTEQPGND-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H23BrF3N3O6/c1-32-13-16(21(31)33-2)15-6-4-3-5-14(15)12-35-20-18(22(24,25)26)19(23)29(27-20)11-17(30)28-7-9-34-10-8-28/h3-6,13H,7-12H2,1-2H3/b16-13+.

What are the key properties of methyl (E)-2-[2-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

methyl (E)-2-[2-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 562.34 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-[2-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 153326963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).