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

C24H30BrF3N2O4 — CID 149472338

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

methyl (E)-2-[2-[[5-bromo-1-(2-ethylhexyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 149472338) has the molecular formula C24H30BrF3N2O4 and a molecular weight of 547.41 g/mol. Its IUPAC name is methyl (E)-2-[2-[[5-bromo-1-(2-ethylhexyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-[2-[[5-bromo-1-(2-ethylhexyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
• PubChem CID: 149472338
• Molecular Formula: C24H30BrF3N2O4
• Molecular Weight: 547.41 g/mol
• Exact Mass: 546.13
• IUPAC Name: methyl (E)-2-[2-[[5-bromo-1-(2-ethylhexyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
• SMILES: CCCCC(CC)Cn1nc(OCc2ccccc2/C(=C\OC)C(=O)OC)c(C(F)(F)F)c1Br
• InChI: InChI=1S/C24H30BrF3N2O4/c1-5-7-10-16(6-2)13-30-21(25)20(24(26,27)28)22(29-30)34-14-17-11-8-9-12-18(17)19(15-32-3)23(31)33-4/h8-9,11-12,15-16H,5-7,10,13-14H2,1-4H3/b19-15+
• InChIKey: ZBPFDOCCYOBQIF-XDJHFCHBSA-N
• XLogP: 6.62
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.41
LogP ≤ 5	6.62
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-[[5-bromo-1-(2-ethylhexyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The IUPAC name of methyl (E)-2-[2-[[5-bromo-1-(2-ethylhexyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 149472338) is methyl (E)-2-[2-[[5-bromo-1-(2-ethylhexyl)-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-ethylhexyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The canonical SMILES for methyl (E)-2-[2-[[5-bromo-1-(2-ethylhexyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CCCCC(CC)Cn1nc(OCc2ccccc2/C(=C\OC)C(=O)OC)c(C(F)(F)F)c1Br.

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

The InChIKey is ZBPFDOCCYOBQIF-XDJHFCHBSA-N. The full InChI is InChI=1S/C24H30BrF3N2O4/c1-5-7-10-16(6-2)13-30-21(25)20(24(26,27)28)22(29-30)34-14-17-11-8-9-12-18(17)19(15-32-3)23(31)33-4/h8-9,11-12,15-16H,5-7,10,13-14H2,1-4H3/b19-15+.

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

methyl (E)-2-[2-[[5-bromo-1-(2-ethylhexyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 547.41 g/mol, XLogP of 6.62, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-[2-[[5-bromo-1-(2-ethylhexyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 149472338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).