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

C18H15F3N4O2 — CID 85471434

IUPAC3-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde
SMILESO=Cc1ncccc1OCc1cccnc1-c1ccnn1CCC(F)(F)F
InChIInChI=1S/C18H15F3N4O2/c19-18(20,21)6-10-25-15(5-9-24-25)17-13(3-1-8-23-17)12-27-16-4-2-7-22-14(16)11-26/h1-5,7-9,11H,6,10,12H2
InChIKeyYATHSBAQNUTIAC-UHFFFAOYSA-N
MW376.34 g/mol
LogP3.68
Rot. Bonds7

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

3-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde (PubChem CID 85471434) has the molecular formula C18H15F3N4O2 and a molecular weight of 376.34 g/mol. Its IUPAC name is 3-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name3-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde
PubChem CID85471434
Molecular FormulaC18H15F3N4O2
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC Name3-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde
SMILESO=Cc1ncccc1OCc1cccnc1-c1ccnn1CCC(F)(F)F
InChIInChI=1S/C18H15F3N4O2/c19-18(20,21)6-10-25-15(5-9-24-25)17-13(3-1-8-23-17)12-27-16-4-2-7-22-14(16)11-26/h1-5,7-9,11H,6,10,12H2
InChIKeyYATHSBAQNUTIAC-UHFFFAOYSA-N
XLogP3.68
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.68
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-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde?
The IUPAC name of 3-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde (CID 85471434) is 3-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde.
What is the SMILES notation for 3-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde?
The canonical SMILES for 3-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde is O=Cc1ncccc1OCc1cccnc1-c1ccnn1CCC(F)(F)F.
What is the InChIKey of 3-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde?
The InChIKey is YATHSBAQNUTIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2/c19-18(20,21)6-10-25-15(5-9-24-25)17-13(3-1-8-23-17)12-27-16-4-2-7-22-14(16)11-26/h1-5,7-9,11H,6,10,12H2.
What are the key properties of 3-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde?
3-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde has a molecular weight of 376.34 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-2-carbaldehyde is sourced from PubChem (CID 85471434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).