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

C18H15F3N4O3 — CID 85473106

IUPAC2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
SMILESCOc1cc(C=O)c(OCc2cccnc2-c2ccnn2CC(F)(F)F)cn1
InChIInChI=1S/C18H15F3N4O3/c1-27-16-7-13(9-26)15(8-23-16)28-10-12-3-2-5-22-17(12)14-4-6-24-25(14)11-18(19,20)21/h2-9H,10-11H2,1H3
InChIKeyUIARAZBAXLMSGV-UHFFFAOYSA-N
MW392.34 g/mol
LogP3.30
Rot. Bonds7

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

2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde (PubChem CID 85473106) has the molecular formula C18H15F3N4O3 and a molecular weight of 392.34 g/mol. Its IUPAC name is 2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
PubChem CID85473106
Molecular FormulaC18H15F3N4O3
Molecular Weight392.34 g/mol
Exact Mass392.11
IUPAC Name2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
SMILESCOc1cc(C=O)c(OCc2cccnc2-c2ccnn2CC(F)(F)F)cn1
InChIInChI=1S/C18H15F3N4O3/c1-27-16-7-13(9-26)15(8-23-16)28-10-12-3-2-5-22-17(12)14-4-6-24-25(14)11-18(19,20)21/h2-9H,10-11H2,1H3
InChIKeyUIARAZBAXLMSGV-UHFFFAOYSA-N
XLogP3.30
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The IUPAC name of 2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde (CID 85473106) is 2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde.
What is the SMILES notation for 2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The canonical SMILES for 2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde is COc1cc(C=O)c(OCc2cccnc2-c2ccnn2CC(F)(F)F)cn1.
What is the InChIKey of 2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The InChIKey is UIARAZBAXLMSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3/c1-27-16-7-13(9-26)15(8-23-16)28-10-12-3-2-5-22-17(12)14-4-6-24-25(14)11-18(19,20)21/h2-9H,10-11H2,1H3.
What are the key properties of 2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde has a molecular weight of 392.34 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde is sourced from PubChem (CID 85473106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).