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

C21H24N4O4 — CID 71622318

IUPAC2-(2-methoxyethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
SMILESCOCCOc1cc(C=O)c(OCc2cccnc2-c2ccnn2C(C)C)cn1
InChIInChI=1S/C21H24N4O4/c1-15(2)25-18(6-8-24-25)21-16(5-4-7-22-21)14-29-19-12-23-20(11-17(19)13-26)28-10-9-27-3/h4-8,11-13,15H,9-10,14H2,1-3H3
InChIKeyHMGCCDCLKQOPFK-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.34
Rot. Bonds10

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

2-(2-methoxyethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde (PubChem CID 71622318) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-(2-methoxyethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
PubChem CID71622318
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name2-(2-methoxyethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
SMILESCOCCOc1cc(C=O)c(OCc2cccnc2-c2ccnn2C(C)C)cn1
InChIInChI=1S/C21H24N4O4/c1-15(2)25-18(6-8-24-25)21-16(5-4-7-22-21)14-29-19-12-23-20(11-17(19)13-26)28-10-9-27-3/h4-8,11-13,15H,9-10,14H2,1-3H3
InChIKeyHMGCCDCLKQOPFK-UHFFFAOYSA-N
XLogP3.34
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The IUPAC name of 2-(2-methoxyethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde (CID 71622318) is 2-(2-methoxyethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde.
What is the SMILES notation for 2-(2-methoxyethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The canonical SMILES for 2-(2-methoxyethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde is COCCOc1cc(C=O)c(OCc2cccnc2-c2ccnn2C(C)C)cn1.
What is the InChIKey of 2-(2-methoxyethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The InChIKey is HMGCCDCLKQOPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-15(2)25-18(6-8-24-25)21-16(5-4-7-22-21)14-29-19-12-23-20(11-17(19)13-26)28-10-9-27-3/h4-8,11-13,15H,9-10,14H2,1-3H3.
What are the key properties of 2-(2-methoxyethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
2-(2-methoxyethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde has a molecular weight of 396.45 g/mol, XLogP of 3.34, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde is sourced from PubChem (CID 71622318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).