2-oxo-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]-1H-pyridine-4-carbaldehyde

C18H18N4O3 — CID 86305517

IUPAC2-oxo-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]-1H-pyridine-4-carbaldehyde
SMILESCC(C)n1nccc1-c1ncccc1COc1c[nH]c(=O)cc1C=O
InChIInChI=1S/C18H18N4O3/c1-12(2)22-15(5-7-21-22)18-13(4-3-6-19-18)11-25-16-9-20-17(24)8-14(16)10-23/h3-10,12H,11H2,1-2H3,(H,20,24)
InChIKeyUXBHITSUSFBBRO-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.61
Rot. Bonds6

About 2-oxo-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]-1H-pyridine-4-carbaldehyde

2-oxo-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]-1H-pyridine-4-carbaldehyde (PubChem CID 86305517) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-oxo-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]-1H-pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-oxo-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]-1H-pyridine-4-carbaldehyde
PubChem CID86305517
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name2-oxo-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]-1H-pyridine-4-carbaldehyde
SMILESCC(C)n1nccc1-c1ncccc1COc1c[nH]c(=O)cc1C=O
InChIInChI=1S/C18H18N4O3/c1-12(2)22-15(5-7-21-22)18-13(4-3-6-19-18)11-25-16-9-20-17(24)8-14(16)10-23/h3-10,12H,11H2,1-2H3,(H,20,24)
InChIKeyUXBHITSUSFBBRO-UHFFFAOYSA-N
XLogP2.61
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]-1H-pyridine-4-carbaldehyde?
The IUPAC name of 2-oxo-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]-1H-pyridine-4-carbaldehyde (CID 86305517) is 2-oxo-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]-1H-pyridine-4-carbaldehyde.
What is the SMILES notation for 2-oxo-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]-1H-pyridine-4-carbaldehyde?
The canonical SMILES for 2-oxo-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]-1H-pyridine-4-carbaldehyde is CC(C)n1nccc1-c1ncccc1COc1c[nH]c(=O)cc1C=O.
What is the InChIKey of 2-oxo-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]-1H-pyridine-4-carbaldehyde?
The InChIKey is UXBHITSUSFBBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-12(2)22-15(5-7-21-22)18-13(4-3-6-19-18)11-25-16-9-20-17(24)8-14(16)10-23/h3-10,12H,11H2,1-2H3,(H,20,24).
What are the key properties of 2-oxo-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]-1H-pyridine-4-carbaldehyde?
2-oxo-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]-1H-pyridine-4-carbaldehyde has a molecular weight of 338.37 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]-1H-pyridine-4-carbaldehyde is sourced from PubChem (CID 86305517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).