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

C21H17FN2O2 — CID 122414183

IUPAC(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one
SMILESCc1ccc2c(c1)C/C(=C\c1cc(-c3ccc(CO)cc3F)n[nH]1)C2=O
InChIInChI=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+
InChIKeyKJHUMRCTTBEFJS-OQLLNIDSSA-N
MW348.38 g/mol
LogP3.84
Rot. Bonds3

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 CID122414183
Molecular FormulaC21H17FN2O2
Molecular Weight348.38 g/mol
Exact Mass348.13
IUPAC Name(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one
SMILESCc1ccc2c(c1)C/C(=C\c1cc(-c3ccc(CO)cc3F)n[nH]1)C2=O
InChIInChI=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+
InChIKeyKJHUMRCTTBEFJS-OQLLNIDSSA-N
XLogP3.84
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.84
H-Bond Donors ≤ 52
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 (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).