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

C20H15FN2O2 — CID 122414068

IUPAC(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one
SMILESO=C1/C(=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)Cc2ccccc21
InChIInChI=1S/C20H15FN2O2/c21-18-7-12(11-24)5-6-17(18)19-10-15(22-23-19)9-14-8-13-3-1-2-4-16(13)20(14)25/h1-7,9-10,24H,8,11H2,(H,22,23)/b14-9+
InChIKeyPXTKTFVCTCLYTQ-NTEUORMPSA-N
MW334.35 g/mol
LogP3.53
Rot. Bonds3

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

(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one (PubChem CID 122414068) has the molecular formula C20H15FN2O2 and a molecular weight of 334.35 g/mol. Its IUPAC name is (2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one
PubChem CID122414068
Molecular FormulaC20H15FN2O2
Molecular Weight334.35 g/mol
Exact Mass334.11
IUPAC Name(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one
SMILESO=C1/C(=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)Cc2ccccc21
InChIInChI=1S/C20H15FN2O2/c21-18-7-12(11-24)5-6-17(18)19-10-15(22-23-19)9-14-8-13-3-1-2-4-16(13)20(14)25/h1-7,9-10,24H,8,11H2,(H,22,23)/b14-9+
InChIKeyPXTKTFVCTCLYTQ-NTEUORMPSA-N
XLogP3.53
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.53
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]-3H-inden-1-one?
The IUPAC name of (2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one (CID 122414068) is (2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one is O=C1/C(=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)Cc2ccccc21.
What is the InChIKey of (2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one?
The InChIKey is PXTKTFVCTCLYTQ-NTEUORMPSA-N. The full InChI is InChI=1S/C20H15FN2O2/c21-18-7-12(11-24)5-6-17(18)19-10-15(22-23-19)9-14-8-13-3-1-2-4-16(13)20(14)25/h1-7,9-10,24H,8,11H2,(H,22,23)/b14-9+.
What are the key properties of (2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one?
(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one has a molecular weight of 334.35 g/mol, XLogP of 3.53, 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]-3H-inden-1-one is sourced from PubChem (CID 122414068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).