(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one

C₁₉H₁₅FN₂O₂ — CID 122414069

About (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one

(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one (PubChem CID 122414069) has the molecular formula C₁₉H₁₅FN₂O₂ and a molecular weight of 322.34 g/mol. Its IUPAC name is (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
• PubChem CID: 122414069
• Molecular Formula: C₁₉H₁₅FN₂O₂
• Molecular Weight: 322.34 g/mol
• Exact Mass: 322.11
• IUPAC Name: (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
• SMILES: O=C(/C=C/c1cc(-c2ccc(CO)cc2F)n[nH]1)c1ccccc1
• InChI: InChI=1S/C19H15FN2O2/c20-17-10-13(12-23)6-8-16(17)18-11-15(21-22-18)7-9-19(24)14-4-2-1-3-5-14/h1-11,23H,12H2,(H,21,22)/b9-7+
• InChIKey: ADJVYMHVIRSEFR-VQHVLOKHSA-N
• XLogP: 3.60
• TPSA: 65.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.34
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one?

The IUPAC name of (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one (CID 122414069) is (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one is O=C(/C=C/c1cc(-c2ccc(CO)cc2F)n[nH]1)c1ccccc1.

What is the InChIKey of (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one?

The InChIKey is ADJVYMHVIRSEFR-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H15FN2O2/c20-17-10-13(12-23)6-8-16(17)18-11-15(21-22-18)7-9-19(24)14-4-2-1-3-5-14/h1-11,23H,12H2,(H,21,22)/b9-7+.

What are the key properties of (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one?

(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one has a molecular weight of 322.34 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 122414069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122414069 — identifiers, structure, computed properties (public domain)

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