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

C23H20BrF3N2O4 — CID 153326914

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

methyl (E)-2-[2-[[1-benzyl-5-bromo-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 153326914) has the molecular formula C23H20BrF3N2O4 and a molecular weight of 525.32 g/mol. Its IUPAC name is methyl (E)-2-[2-[[1-benzyl-5-bromo-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-[2-[[1-benzyl-5-bromo-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
• PubChem CID: 153326914
• Molecular Formula: C23H20BrF3N2O4
• Molecular Weight: 525.32 g/mol
• Exact Mass: 524.06
• IUPAC Name: methyl (E)-2-[2-[[1-benzyl-5-bromo-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
• SMILES: CO/C=C(/C(=O)OC)c1ccccc1COc1nn(Cc2ccccc2)c(Br)c1C(F)(F)F
• InChI: InChI=1S/C23H20BrF3N2O4/c1-31-14-18(22(30)32-2)17-11-7-6-10-16(17)13-33-21-19(23(25,26)27)20(24)29(28-21)12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3/b18-14+
• InChIKey: YKSMMCIVKBHBAH-NBVRZTHBSA-N
• XLogP: 5.45
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.32
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[[1-benzyl-5-bromo-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The IUPAC name of methyl (E)-2-[2-[[1-benzyl-5-bromo-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 153326914) is methyl (E)-2-[2-[[1-benzyl-5-bromo-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

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

The canonical SMILES for methyl (E)-2-[2-[[1-benzyl-5-bromo-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1nn(Cc2ccccc2)c(Br)c1C(F)(F)F.

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

The InChIKey is YKSMMCIVKBHBAH-NBVRZTHBSA-N. The full InChI is InChI=1S/C23H20BrF3N2O4/c1-31-14-18(22(30)32-2)17-11-7-6-10-16(17)13-33-21-19(23(25,26)27)20(24)29(28-21)12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3/b18-14+.

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

methyl (E)-2-[2-[[1-benzyl-5-bromo-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 525.32 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-[2-[[1-benzyl-5-bromo-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 153326914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).