6-fluoro-2-[(1-methylpyrazol-4-yl)methylidene]-3H-inden-1-one

C14H11FN2O — CID 71978839

IUPAC6-fluoro-2-[(1-methylpyrazol-4-yl)methylidene]-3H-inden-1-one
SMILESCn1cc(C=C2Cc3ccc(F)cc3C2=O)cn1
InChIInChI=1S/C14H11FN2O/c1-17-8-9(7-16-17)4-11-5-10-2-3-12(15)6-13(10)14(11)18/h2-4,6-8H,5H2,1H3
InChIKeySTAPSZACDHYLTD-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.38
Rot. Bonds1

About 6-fluoro-2-[(1-methylpyrazol-4-yl)methylidene]-3H-inden-1-one

6-fluoro-2-[(1-methylpyrazol-4-yl)methylidene]-3H-inden-1-one (PubChem CID 71978839) has the molecular formula C14H11FN2O and a molecular weight of 242.25 g/mol. Its IUPAC name is 6-fluoro-2-[(1-methylpyrazol-4-yl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name6-fluoro-2-[(1-methylpyrazol-4-yl)methylidene]-3H-inden-1-one
PubChem CID71978839
Molecular FormulaC14H11FN2O
Molecular Weight242.25 g/mol
Exact Mass242.09
IUPAC Name6-fluoro-2-[(1-methylpyrazol-4-yl)methylidene]-3H-inden-1-one
SMILESCn1cc(C=C2Cc3ccc(F)cc3C2=O)cn1
InChIInChI=1S/C14H11FN2O/c1-17-8-9(7-16-17)4-11-5-10-2-3-12(15)6-13(10)14(11)18/h2-4,6-8H,5H2,1H3
InChIKeySTAPSZACDHYLTD-UHFFFAOYSA-N
XLogP2.38
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[(1-methylpyrazol-4-yl)methylidene]-3H-inden-1-one?
The IUPAC name of 6-fluoro-2-[(1-methylpyrazol-4-yl)methylidene]-3H-inden-1-one (CID 71978839) is 6-fluoro-2-[(1-methylpyrazol-4-yl)methylidene]-3H-inden-1-one.
What is the SMILES notation for 6-fluoro-2-[(1-methylpyrazol-4-yl)methylidene]-3H-inden-1-one?
The canonical SMILES for 6-fluoro-2-[(1-methylpyrazol-4-yl)methylidene]-3H-inden-1-one is Cn1cc(C=C2Cc3ccc(F)cc3C2=O)cn1.
What is the InChIKey of 6-fluoro-2-[(1-methylpyrazol-4-yl)methylidene]-3H-inden-1-one?
The InChIKey is STAPSZACDHYLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O/c1-17-8-9(7-16-17)4-11-5-10-2-3-12(15)6-13(10)14(11)18/h2-4,6-8H,5H2,1H3.
What are the key properties of 6-fluoro-2-[(1-methylpyrazol-4-yl)methylidene]-3H-inden-1-one?
6-fluoro-2-[(1-methylpyrazol-4-yl)methylidene]-3H-inden-1-one has a molecular weight of 242.25 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(1-methylpyrazol-4-yl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 71978839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).