(E)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide

C25H28BrN3O3 — CID 19451883

About (E)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide

(E)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide (PubChem CID 19451883) has the molecular formula C25H28BrN3O3 and a molecular weight of 498.42 g/mol. Its IUPAC name is (E)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide
• PubChem CID: 19451883
• Molecular Formula: C25H28BrN3O3
• Molecular Weight: 498.42 g/mol
• Exact Mass: 497.13
• IUPAC Name: (E)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide
• SMILES: CCn1cc(Br)c(CN(C)C(=O)/C=C/c2ccc(OC)c(COc3ccccc3C)c2)n1
• InChI: InChI=1S/C25H28BrN3O3/c1-5-29-15-21(26)22(27-29)16-28(3)25(30)13-11-19-10-12-24(31-4)20(14-19)17-32-23-9-7-6-8-18(23)2/h6-15H,5,16-17H2,1-4H3/b13-11+
• InChIKey: TWEUVMJQPFBPAY-ACCUITESSA-N
• XLogP: 5.23
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.42
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide?

The IUPAC name of (E)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide (CID 19451883) is (E)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide.

What is the SMILES notation for (E)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide?

The canonical SMILES for (E)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide is CCn1cc(Br)c(CN(C)C(=O)/C=C/c2ccc(OC)c(COc3ccccc3C)c2)n1.

What is the InChIKey of (E)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide?

The InChIKey is TWEUVMJQPFBPAY-ACCUITESSA-N. The full InChI is InChI=1S/C25H28BrN3O3/c1-5-29-15-21(26)22(27-29)16-28(3)25(30)13-11-19-10-12-24(31-4)20(14-19)17-32-23-9-7-6-8-18(23)2/h6-15H,5,16-17H2,1-4H3/b13-11+.

What are the key properties of (E)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide?

(E)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide has a molecular weight of 498.42 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 19451883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).