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

C17H13F3N4O2 — CID 85471433

IUPAC3-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde
SMILESO=Cc1ncccc1OCc1cccnc1-c1ccnn1CC(F)(F)F
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)11-24-14(5-8-23-24)16-12(3-1-7-22-16)10-26-15-4-2-6-21-13(15)9-25/h1-9H,10-11H2
InChIKeyKOXDIZFHXMFYTI-UHFFFAOYSA-N
MW362.31 g/mol
LogP3.29
Rot. Bonds6

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

3-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde (PubChem CID 85471433) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is 3-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name3-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde
PubChem CID85471433
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC Name3-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde
SMILESO=Cc1ncccc1OCc1cccnc1-c1ccnn1CC(F)(F)F
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)11-24-14(5-8-23-24)16-12(3-1-7-22-16)10-26-15-4-2-6-21-13(15)9-25/h1-9H,10-11H2
InChIKeyKOXDIZFHXMFYTI-UHFFFAOYSA-N
XLogP3.29
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.29
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 3-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde?
The IUPAC name of 3-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde (CID 85471433) is 3-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde.
What is the SMILES notation for 3-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde?
The canonical SMILES for 3-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde is O=Cc1ncccc1OCc1cccnc1-c1ccnn1CC(F)(F)F.
What is the InChIKey of 3-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde?
The InChIKey is KOXDIZFHXMFYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c18-17(19,20)11-24-14(5-8-23-24)16-12(3-1-7-22-16)10-26-15-4-2-6-21-13(15)9-25/h1-9H,10-11H2.
What are the key properties of 3-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde?
3-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde has a molecular weight of 362.31 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde is sourced from PubChem (CID 85471433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).