2-methoxy-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde

C20H21N3O3 — CID 86690722

IUPAC2-methoxy-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde
SMILESCOc1ccc(OCc2cccnc2-c2ccnn2C(C)C)cc1C=O
InChIInChI=1S/C20H21N3O3/c1-14(2)23-18(8-10-22-23)20-15(5-4-9-21-20)13-26-17-6-7-19(25-3)16(11-17)12-24/h4-12,14H,13H2,1-3H3
InChIKeyFMISYJFGLRUTEK-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.93
Rot. Bonds7

About 2-methoxy-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde

2-methoxy-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde (PubChem CID 86690722) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-methoxy-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name2-methoxy-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde
PubChem CID86690722
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name2-methoxy-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde
SMILESCOc1ccc(OCc2cccnc2-c2ccnn2C(C)C)cc1C=O
InChIInChI=1S/C20H21N3O3/c1-14(2)23-18(8-10-22-23)20-15(5-4-9-21-20)13-26-17-6-7-19(25-3)16(11-17)12-24/h4-12,14H,13H2,1-3H3
InChIKeyFMISYJFGLRUTEK-UHFFFAOYSA-N
XLogP3.93
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.93
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 2-methoxy-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde?
The IUPAC name of 2-methoxy-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde (CID 86690722) is 2-methoxy-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde.
What is the SMILES notation for 2-methoxy-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde?
The canonical SMILES for 2-methoxy-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde is COc1ccc(OCc2cccnc2-c2ccnn2C(C)C)cc1C=O.
What is the InChIKey of 2-methoxy-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde?
The InChIKey is FMISYJFGLRUTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-14(2)23-18(8-10-22-23)20-15(5-4-9-21-20)13-26-17-6-7-19(25-3)16(11-17)12-24/h4-12,14H,13H2,1-3H3.
What are the key properties of 2-methoxy-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde?
2-methoxy-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde has a molecular weight of 351.41 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde is sourced from PubChem (CID 86690722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).