(4Z)-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-phenyl-5-pyridin-2-ylpyrazol-3-one

C20H15N3O3 — CID 71119929

IUPAC(4Z)-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-phenyl-5-pyridin-2-ylpyrazol-3-one
SMILESO=C1/C(=C\c2ccc(CO)o2)C(c2ccccn2)=NN1c1ccccc1
InChIInChI=1S/C20H15N3O3/c24-13-16-10-9-15(26-16)12-17-19(18-8-4-5-11-21-18)22-23(20(17)25)14-6-2-1-3-7-14/h1-12,24H,13H2/b17-12-
InChIKeyRHGFKVREZJVBOH-ATVHPVEESA-N
MW345.36 g/mol
LogP3.00
Rot. Bonds4

About (4Z)-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-phenyl-5-pyridin-2-ylpyrazol-3-one

(4Z)-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-phenyl-5-pyridin-2-ylpyrazol-3-one (PubChem CID 71119929) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is (4Z)-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-phenyl-5-pyridin-2-ylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-phenyl-5-pyridin-2-ylpyrazol-3-one
PubChem CID71119929
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name(4Z)-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-phenyl-5-pyridin-2-ylpyrazol-3-one
SMILESO=C1/C(=C\c2ccc(CO)o2)C(c2ccccn2)=NN1c1ccccc1
InChIInChI=1S/C20H15N3O3/c24-13-16-10-9-15(26-16)12-17-19(18-8-4-5-11-21-18)22-23(20(17)25)14-6-2-1-3-7-14/h1-12,24H,13H2/b17-12-
InChIKeyRHGFKVREZJVBOH-ATVHPVEESA-N
XLogP3.00
TPSA78.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-phenyl-5-pyridin-2-ylpyrazol-3-one?
The IUPAC name of (4Z)-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-phenyl-5-pyridin-2-ylpyrazol-3-one (CID 71119929) is (4Z)-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-phenyl-5-pyridin-2-ylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-phenyl-5-pyridin-2-ylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-phenyl-5-pyridin-2-ylpyrazol-3-one is O=C1/C(=C\c2ccc(CO)o2)C(c2ccccn2)=NN1c1ccccc1.
What is the InChIKey of (4Z)-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-phenyl-5-pyridin-2-ylpyrazol-3-one?
The InChIKey is RHGFKVREZJVBOH-ATVHPVEESA-N. The full InChI is InChI=1S/C20H15N3O3/c24-13-16-10-9-15(26-16)12-17-19(18-8-4-5-11-21-18)22-23(20(17)25)14-6-2-1-3-7-14/h1-12,24H,13H2/b17-12-.
What are the key properties of (4Z)-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-phenyl-5-pyridin-2-ylpyrazol-3-one?
(4Z)-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-phenyl-5-pyridin-2-ylpyrazol-3-one has a molecular weight of 345.36 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-phenyl-5-pyridin-2-ylpyrazol-3-one is sourced from PubChem (CID 71119929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).