(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide

C29H29N3O3 — CID 19284536

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

(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide (PubChem CID 19284536) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide
• PubChem CID: 19284536
• Molecular Formula: C29H29N3O3
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.22
• IUPAC Name: (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2ccn(Cc3ccc(C)cc3)n2)cc1COc1cccc(C)c1
• InChI: InChI=1S/C29H29N3O3/c1-21-7-9-24(10-8-21)19-32-16-15-28(31-32)30-29(33)14-12-23-11-13-27(34-3)25(18-23)20-35-26-6-4-5-22(2)17-26/h4-18H,19-20H2,1-3H3,(H,30,31,33)/b14-12+
• InChIKey: NIKDEDVQFQVCOH-WYMLVPIESA-N
• XLogP: 5.79
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	5.79
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)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide?

The IUPAC name of (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide (CID 19284536) is (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccn(Cc3ccc(C)cc3)n2)cc1COc1cccc(C)c1.

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

The InChIKey is NIKDEDVQFQVCOH-WYMLVPIESA-N. The full InChI is InChI=1S/C29H29N3O3/c1-21-7-9-24(10-8-21)19-32-16-15-28(31-32)30-29(33)14-12-23-11-13-27(34-3)25(18-23)20-35-26-6-4-5-22(2)17-26/h4-18H,19-20H2,1-3H3,(H,30,31,33)/b14-12+.

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

(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide has a molecular weight of 467.57 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 19284536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).