2-(methoxymethoxy)-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde

C21H23N3O4 — CID 90463243

IUPAC2-(methoxymethoxy)-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde
SMILESCOCOc1cccc(OCc2cccnc2-c2ccnn2C(C)C)c1C=O
InChIInChI=1S/C21H23N3O4/c1-15(2)24-18(9-11-23-24)21-16(6-5-10-22-21)13-27-19-7-4-8-20(17(19)12-25)28-14-26-3/h4-12,15H,13-14H2,1-3H3
InChIKeyHAGLXVPDKIRQCX-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.90
Rot. Bonds9

About 2-(methoxymethoxy)-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde

2-(methoxymethoxy)-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde (PubChem CID 90463243) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-(methoxymethoxy)-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name2-(methoxymethoxy)-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde
PubChem CID90463243
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name2-(methoxymethoxy)-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde
SMILESCOCOc1cccc(OCc2cccnc2-c2ccnn2C(C)C)c1C=O
InChIInChI=1S/C21H23N3O4/c1-15(2)24-18(9-11-23-24)21-16(6-5-10-22-21)13-27-19-7-4-8-20(17(19)12-25)28-14-26-3/h4-12,15H,13-14H2,1-3H3
InChIKeyHAGLXVPDKIRQCX-UHFFFAOYSA-N
XLogP3.90
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethoxy)-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde?
The IUPAC name of 2-(methoxymethoxy)-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde (CID 90463243) is 2-(methoxymethoxy)-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde.
What is the SMILES notation for 2-(methoxymethoxy)-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde?
The canonical SMILES for 2-(methoxymethoxy)-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde is COCOc1cccc(OCc2cccnc2-c2ccnn2C(C)C)c1C=O.
What is the InChIKey of 2-(methoxymethoxy)-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde?
The InChIKey is HAGLXVPDKIRQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-15(2)24-18(9-11-23-24)21-16(6-5-10-22-21)13-27-19-7-4-8-20(17(19)12-25)28-14-26-3/h4-12,15H,13-14H2,1-3H3.
What are the key properties of 2-(methoxymethoxy)-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde?
2-(methoxymethoxy)-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde has a molecular weight of 381.43 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethoxy)-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde is sourced from PubChem (CID 90463243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).