2-(2-methoxyethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde

C21H21F3N4O4 — CID 71622451

IUPAC2-(2-methoxyethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
SMILESCOCCOc1cc(C=O)c(OCc2cccnc2-c2ccnn2CCC(F)(F)F)cn1
InChIInChI=1S/C21H21F3N4O4/c1-30-9-10-31-19-11-16(13-29)18(12-26-19)32-14-15-3-2-6-25-20(15)17-4-7-27-28(17)8-5-21(22,23)24/h2-4,6-7,11-13H,5,8-10,14H2,1H3
InChIKeyIGVYVZCZWQCNHJ-UHFFFAOYSA-N
MW450.42 g/mol
LogP3.71
Rot. Bonds11

About 2-(2-methoxyethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde

2-(2-methoxyethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde (PubChem CID 71622451) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-(2-methoxyethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
PubChem CID71622451
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Name2-(2-methoxyethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
SMILESCOCCOc1cc(C=O)c(OCc2cccnc2-c2ccnn2CCC(F)(F)F)cn1
InChIInChI=1S/C21H21F3N4O4/c1-30-9-10-31-19-11-16(13-29)18(12-26-19)32-14-15-3-2-6-25-20(15)17-4-7-27-28(17)8-5-21(22,23)24/h2-4,6-7,11-13H,5,8-10,14H2,1H3
InChIKeyIGVYVZCZWQCNHJ-UHFFFAOYSA-N
XLogP3.71
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.71
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-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The IUPAC name of 2-(2-methoxyethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde (CID 71622451) is 2-(2-methoxyethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde.
What is the SMILES notation for 2-(2-methoxyethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The canonical SMILES for 2-(2-methoxyethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde is COCCOc1cc(C=O)c(OCc2cccnc2-c2ccnn2CCC(F)(F)F)cn1.
What is the InChIKey of 2-(2-methoxyethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The InChIKey is IGVYVZCZWQCNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c1-30-9-10-31-19-11-16(13-29)18(12-26-19)32-14-15-3-2-6-25-20(15)17-4-7-27-28(17)8-5-21(22,23)24/h2-4,6-7,11-13H,5,8-10,14H2,1H3.
What are the key properties of 2-(2-methoxyethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
2-(2-methoxyethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde has a molecular weight of 450.42 g/mol, XLogP of 3.71, 11 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-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde is sourced from PubChem (CID 71622451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).