(E)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide

C28H24BrClFN3O3 — CID 19287263

About (E)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide

(E)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide (PubChem CID 19287263) has the molecular formula C28H24BrClFN3O3 and a molecular weight of 584.87 g/mol. Its IUPAC name is (E)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
• PubChem CID: 19287263
• Molecular Formula: C28H24BrClFN3O3
• Molecular Weight: 584.87 g/mol
• Exact Mass: 583.07
• IUPAC Name: (E)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2nn(Cc3c(F)cccc3Cl)cc2Br)cc1COc1cccc(C)c1
• InChI: InChI=1S/C28H24BrClFN3O3/c1-18-5-3-6-21(13-18)37-17-20-14-19(9-11-26(20)36-2)10-12-27(35)32-28-23(29)16-34(33-28)15-22-24(30)7-4-8-25(22)31/h3-14,16H,15,17H2,1-2H3,(H,32,33,35)/b12-10+
• InChIKey: LRSUJGXPYKYJMS-ZRDIBKRKSA-N
• XLogP: 7.03
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.87
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
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-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide (CID 19287263) is (E)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nn(Cc3c(F)cccc3Cl)cc2Br)cc1COc1cccc(C)c1.

What is the InChIKey of (E)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide?

The InChIKey is LRSUJGXPYKYJMS-ZRDIBKRKSA-N. The full InChI is InChI=1S/C28H24BrClFN3O3/c1-18-5-3-6-21(13-18)37-17-20-14-19(9-11-26(20)36-2)10-12-27(35)32-28-23(29)16-34(33-28)15-22-24(30)7-4-8-25(22)31/h3-14,16H,15,17H2,1-2H3,(H,32,33,35)/b12-10+.

What are the key properties of (E)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide?

(E)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide has a molecular weight of 584.87 g/mol, XLogP of 7.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 19287263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).