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

C34H31N3O3 — CID 19288822

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

(E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide (PubChem CID 19288822) has the molecular formula C34H31N3O3 and a molecular weight of 529.64 g/mol. Its IUPAC name is (E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
• PubChem CID: 19288822
• Molecular Formula: C34H31N3O3
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.24
• IUPAC Name: (E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1COc1cccc(C)c1
• InChI: InChI=1S/C34H31N3O3/c1-25-10-9-15-31(20-25)40-24-28-21-26(16-18-32(28)39-2)17-19-33(38)35-22-29-23-37(30-13-7-4-8-14-30)36-34(29)27-11-5-3-6-12-27/h3-21,23H,22,24H2,1-2H3,(H,35,38)/b19-17+
• InChIKey: QFFQTKJIQXEKLN-HTXNQAPBSA-N
• XLogP: 6.76
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	6.76
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-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide (CID 19288822) is (E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1COc1cccc(C)c1.

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

The InChIKey is QFFQTKJIQXEKLN-HTXNQAPBSA-N. The full InChI is InChI=1S/C34H31N3O3/c1-25-10-9-15-31(20-25)40-24-28-21-26(16-18-32(28)39-2)17-19-33(38)35-22-29-23-37(30-13-7-4-8-14-30)36-34(29)27-11-5-3-6-12-27/h3-21,23H,22,24H2,1-2H3,(H,35,38)/b19-17+.

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

(E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide has a molecular weight of 529.64 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 19288822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).