sodium;ethyl formate;hydride;3-oxo-3-pyridin-2-ylpropanal;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone

C26H28N5NaO5 — CID 158943824

IUPACsodium;ethyl formate;hydride;3-oxo-3-pyridin-2-ylpropanal;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone
SMILESCC(=O)c1ccccn1.CCOC=O.O=CCC(=O)c1ccccn1.[H-].[Na+].c1ccc(-c2ccn[nH]2)nc1
InChIInChI=1S/C8H7N3.C8H7NO2.C7H7NO.C3H6O2.Na.H/c1-2-5-9-7(3-1)8-4-6-10-11-8;10-6-4-8(11)7-3-1-2-5-9-7;1-6(9)7-4-2-3-5-8-7;1-2-5-3-4;;/h1-6H,(H,10,11);1-3,5-6H,4H2;2-5H,1H3;3H,2H2,1H3;;/q;;;;+1;-1
InChIKeyQZVJIRHXNHMTLR-UHFFFAOYSA-N
MW513.53 g/mol
LogP0.90
Rot. Bonds7

About sodium;ethyl formate;hydride;3-oxo-3-pyridin-2-ylpropanal;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone

sodium;ethyl formate;hydride;3-oxo-3-pyridin-2-ylpropanal;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone (PubChem CID 158943824) has the molecular formula C26H28N5NaO5 and a molecular weight of 513.53 g/mol. Its IUPAC name is sodium;ethyl formate;hydride;3-oxo-3-pyridin-2-ylpropanal;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone.

Molecular Properties

Compound Namesodium;ethyl formate;hydride;3-oxo-3-pyridin-2-ylpropanal;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone
PubChem CID158943824
Molecular FormulaC26H28N5NaO5
Molecular Weight513.53 g/mol
Exact Mass513.20
IUPAC Namesodium;ethyl formate;hydride;3-oxo-3-pyridin-2-ylpropanal;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone
SMILESCC(=O)c1ccccn1.CCOC=O.O=CCC(=O)c1ccccn1.[H-].[Na+].c1ccc(-c2ccn[nH]2)nc1
InChIInChI=1S/C8H7N3.C8H7NO2.C7H7NO.C3H6O2.Na.H/c1-2-5-9-7(3-1)8-4-6-10-11-8;10-6-4-8(11)7-3-1-2-5-9-7;1-6(9)7-4-2-3-5-8-7;1-2-5-3-4;;/h1-6H,(H,10,11);1-3,5-6H,4H2;2-5H,1H3;3H,2H2,1H3;;/q;;;;+1;-1
InChIKeyQZVJIRHXNHMTLR-UHFFFAOYSA-N
XLogP0.90
TPSA144.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.53
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;ethyl formate;hydride;3-oxo-3-pyridin-2-ylpropanal;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone?
The IUPAC name of sodium;ethyl formate;hydride;3-oxo-3-pyridin-2-ylpropanal;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone (CID 158943824) is sodium;ethyl formate;hydride;3-oxo-3-pyridin-2-ylpropanal;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone.
What is the SMILES notation for sodium;ethyl formate;hydride;3-oxo-3-pyridin-2-ylpropanal;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone?
The canonical SMILES for sodium;ethyl formate;hydride;3-oxo-3-pyridin-2-ylpropanal;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone is CC(=O)c1ccccn1.CCOC=O.O=CCC(=O)c1ccccn1.[H-].[Na+].c1ccc(-c2ccn[nH]2)nc1.
What is the InChIKey of sodium;ethyl formate;hydride;3-oxo-3-pyridin-2-ylpropanal;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone?
The InChIKey is QZVJIRHXNHMTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3.C8H7NO2.C7H7NO.C3H6O2.Na.H/c1-2-5-9-7(3-1)8-4-6-10-11-8;10-6-4-8(11)7-3-1-2-5-9-7;1-6(9)7-4-2-3-5-8-7;1-2-5-3-4;;/h1-6H,(H,10,11);1-3,5-6H,4H2;2-5H,1H3;3H,2H2,1H3;;/q;;;;+1;-1.
What are the key properties of sodium;ethyl formate;hydride;3-oxo-3-pyridin-2-ylpropanal;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone?
sodium;ethyl formate;hydride;3-oxo-3-pyridin-2-ylpropanal;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone has a molecular weight of 513.53 g/mol, XLogP of 0.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl formate;hydride;3-oxo-3-pyridin-2-ylpropanal;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone is sourced from PubChem (CID 158943824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).