(E)-4-hydroxy-2-oxo-4-pyridin-2-yl-3-(3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)but-3-enoic acid

C17H14N4O4 — CID 178190558

IUPAC(E)-4-hydroxy-2-oxo-4-pyridin-2-yl-3-(3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)but-3-enoic acid
SMILESO=C(O)C(=O)/C(=C(/O)c1ccccn1)C1CC(c2ccccn2)=NN1
InChIInChI=1S/C17H14N4O4/c22-15(11-6-2-4-8-19-11)14(16(23)17(24)25)13-9-12(20-21-13)10-5-1-3-7-18-10/h1-8,13,21-22H,9H2,(H,24,25)/b15-14+
InChIKeyPHOIXMPQUILZET-CCEZHUSRSA-N
MW338.32 g/mol
LogP1.17
Rot. Bonds5

About (E)-4-hydroxy-2-oxo-4-pyridin-2-yl-3-(3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)but-3-enoic acid

(E)-4-hydroxy-2-oxo-4-pyridin-2-yl-3-(3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)but-3-enoic acid (PubChem CID 178190558) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is (E)-4-hydroxy-2-oxo-4-pyridin-2-yl-3-(3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-4-hydroxy-2-oxo-4-pyridin-2-yl-3-(3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)but-3-enoic acid
PubChem CID178190558
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name(E)-4-hydroxy-2-oxo-4-pyridin-2-yl-3-(3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)but-3-enoic acid
SMILESO=C(O)C(=O)/C(=C(/O)c1ccccn1)C1CC(c2ccccn2)=NN1
InChIInChI=1S/C17H14N4O4/c22-15(11-6-2-4-8-19-11)14(16(23)17(24)25)13-9-12(20-21-13)10-5-1-3-7-18-10/h1-8,13,21-22H,9H2,(H,24,25)/b15-14+
InChIKeyPHOIXMPQUILZET-CCEZHUSRSA-N
XLogP1.17
TPSA124.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-2-oxo-4-pyridin-2-yl-3-(3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)but-3-enoic acid?
The IUPAC name of (E)-4-hydroxy-2-oxo-4-pyridin-2-yl-3-(3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)but-3-enoic acid (CID 178190558) is (E)-4-hydroxy-2-oxo-4-pyridin-2-yl-3-(3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)but-3-enoic acid.
What is the SMILES notation for (E)-4-hydroxy-2-oxo-4-pyridin-2-yl-3-(3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)but-3-enoic acid?
The canonical SMILES for (E)-4-hydroxy-2-oxo-4-pyridin-2-yl-3-(3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)but-3-enoic acid is O=C(O)C(=O)/C(=C(/O)c1ccccn1)C1CC(c2ccccn2)=NN1.
What is the InChIKey of (E)-4-hydroxy-2-oxo-4-pyridin-2-yl-3-(3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)but-3-enoic acid?
The InChIKey is PHOIXMPQUILZET-CCEZHUSRSA-N. The full InChI is InChI=1S/C17H14N4O4/c22-15(11-6-2-4-8-19-11)14(16(23)17(24)25)13-9-12(20-21-13)10-5-1-3-7-18-10/h1-8,13,21-22H,9H2,(H,24,25)/b15-14+.
What are the key properties of (E)-4-hydroxy-2-oxo-4-pyridin-2-yl-3-(3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)but-3-enoic acid?
(E)-4-hydroxy-2-oxo-4-pyridin-2-yl-3-(3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)but-3-enoic acid has a molecular weight of 338.32 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-2-oxo-4-pyridin-2-yl-3-(3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)but-3-enoic acid is sourced from PubChem (CID 178190558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).