3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-2-carbaldehyde

C18H18N4O2 — CID 85473236

IUPAC3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-2-carbaldehyde
SMILESCC(C)n1nccc1-c1ncccc1COc1cccnc1C=O
InChIInChI=1S/C18H18N4O2/c1-13(2)22-16(7-10-21-22)18-14(5-3-9-20-18)12-24-17-6-4-8-19-15(17)11-23/h3-11,13H,12H2,1-2H3
InChIKeyNKXRMOGTDVRQIK-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.31
Rot. Bonds6

About 3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-2-carbaldehyde

3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-2-carbaldehyde (PubChem CID 85473236) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-2-carbaldehyde
PubChem CID85473236
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-2-carbaldehyde
SMILESCC(C)n1nccc1-c1ncccc1COc1cccnc1C=O
InChIInChI=1S/C18H18N4O2/c1-13(2)22-16(7-10-21-22)18-14(5-3-9-20-18)12-24-17-6-4-8-19-15(17)11-23/h3-11,13H,12H2,1-2H3
InChIKeyNKXRMOGTDVRQIK-UHFFFAOYSA-N
XLogP3.31
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
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 3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-2-carbaldehyde?
The IUPAC name of 3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-2-carbaldehyde (CID 85473236) is 3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-2-carbaldehyde.
What is the SMILES notation for 3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-2-carbaldehyde?
The canonical SMILES for 3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-2-carbaldehyde is CC(C)n1nccc1-c1ncccc1COc1cccnc1C=O.
What is the InChIKey of 3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-2-carbaldehyde?
The InChIKey is NKXRMOGTDVRQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-13(2)22-16(7-10-21-22)18-14(5-3-9-20-18)12-24-17-6-4-8-19-15(17)11-23/h3-11,13H,12H2,1-2H3.
What are the key properties of 3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-2-carbaldehyde?
3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-2-carbaldehyde has a molecular weight of 322.37 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-2-carbaldehyde is sourced from PubChem (CID 85473236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).