(E)-1-(1,3-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one

C25H28N2O3 — CID 19556498

About (E)-1-(1,3-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one

(E)-1-(1,3-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19556498) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is (E)-1-(1,3-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(1,3-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 19556498
• Molecular Formula: C25H28N2O3
• Molecular Weight: 404.51 g/mol
• Exact Mass: 404.21
• IUPAC Name: (E)-1-(1,3-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2cn(C)nc2C)cc1COc1ccc(C(C)C)cc1
• InChI: InChI=1S/C25H28N2O3/c1-17(2)20-8-10-22(11-9-20)30-16-21-14-19(7-13-25(21)29-5)6-12-24(28)23-15-27(4)26-18(23)3/h6-15,17H,16H2,1-5H3/b12-6+
• InChIKey: ZMOXZBRIPKVYIK-WUXMJOGZSA-N
• XLogP: 5.34
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.51
LogP ≤ 5	5.34
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)-1-(1,3-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(1,3-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one (CID 19556498) is (E)-1-(1,3-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(1,3-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(1,3-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cn(C)nc2C)cc1COc1ccc(C(C)C)cc1.

What is the InChIKey of (E)-1-(1,3-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one?

The InChIKey is ZMOXZBRIPKVYIK-WUXMJOGZSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-17(2)20-8-10-22(11-9-20)30-16-21-14-19(7-13-25(21)29-5)6-12-24(28)23-15-27(4)26-18(23)3/h6-15,17H,16H2,1-5H3/b12-6+.

What are the key properties of (E)-1-(1,3-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one?

(E)-1-(1,3-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 404.51 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(1,3-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19556498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).