(E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one

C₃₁H₂₄N₂O₂ — CID 155516647

About (E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one

(E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one (PubChem CID 155516647) has the molecular formula C₃₁H₂₄N₂O₂ and a molecular weight of 456.55 g/mol. Its IUPAC name is (E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one
• PubChem CID: 155516647
• Molecular Formula: C₃₁H₂₄N₂O₂
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.18
• IUPAC Name: (E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C31H24N2O2/c34-30(25-12-6-2-7-13-25)21-18-27-22-33(28-14-8-3-9-15-28)32-31(27)26-16-19-29(20-17-26)35-23-24-10-4-1-5-11-24/h1-22H,23H2/b21-18+
• InChIKey: KQZIDOFFYMUKKF-DYTRJAOYSA-N
• XLogP: 7.01
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one (CID 155516647) is (E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccccc1.

What is the InChIKey of (E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one?

The InChIKey is KQZIDOFFYMUKKF-DYTRJAOYSA-N. The full InChI is InChI=1S/C31H24N2O2/c34-30(25-12-6-2-7-13-25)21-18-27-22-33(28-14-8-3-9-15-28)32-31(27)26-16-19-29(20-17-26)35-23-24-10-4-1-5-11-24/h1-22H,23H2/b21-18+.

What are the key properties of (E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one?

(E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one has a molecular weight of 456.55 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 155516647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155516647 — identifiers, structure, computed properties (public domain)

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