(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one

C₂₁H₁₇FN₂O₂ — CID 122414183

About (2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one

(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one (PubChem CID 122414183) has the molecular formula C₂₁H₁₇FN₂O₂ and a molecular weight of 348.38 g/mol. Its IUPAC name is (2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one.

Molecular Properties

• Compound Name: (2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one
• PubChem CID: 122414183
• Molecular Formula: C₂₁H₁₇FN₂O₂
• Molecular Weight: 348.38 g/mol
• Exact Mass: 348.13
• IUPAC Name: (2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one
• SMILES: Cc1ccc2c(c1)C/C(=C\c1cc(-c3ccc(CO)cc3F)n[nH]1)C2=O
• InChI: InChI=1S/C21H17FN2O2/c1-12-2-4-17-14(6-12)8-15(21(17)26)9-16-10-20(24-23-16)18-5-3-13(11-25)7-19(18)22/h2-7,9-10,25H,8,11H2,1H3,(H,23,24)/b15-9+
• InChIKey: KJHUMRCTTBEFJS-OQLLNIDSSA-N
• XLogP: 3.84
• TPSA: 65.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.38
LogP ≤ 5	3.84
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 (2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one?

The IUPAC name of (2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one (CID 122414183) is (2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one.

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

The canonical SMILES for (2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one is Cc1ccc2c(c1)C/C(=C\c1cc(-c3ccc(CO)cc3F)n[nH]1)C2=O.

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

The InChIKey is KJHUMRCTTBEFJS-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H17FN2O2/c1-12-2-4-17-14(6-12)8-15(21(17)26)9-16-10-20(24-23-16)18-5-3-13(11-25)7-19(18)22/h2-7,9-10,25H,8,11H2,1H3,(H,23,24)/b15-9+.

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

(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one has a molecular weight of 348.38 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one is sourced from PubChem (CID 122414183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122414183 — identifiers, structure, computed properties (public domain)

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