2-(difluoromethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde

C19H18F2N4O3 — CID 85473234

IUPAC2-(difluoromethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
SMILESCC(C)n1nccc1-c1ncccc1COc1cnc(OC(F)F)cc1C=O
InChIInChI=1S/C19H18F2N4O3/c1-12(2)25-15(5-7-24-25)18-13(4-3-6-22-18)11-27-16-9-23-17(28-19(20)21)8-14(16)10-26/h3-10,12,19H,11H2,1-2H3
InChIKeyOOEBCLVPIPYYFK-UHFFFAOYSA-N
MW388.37 g/mol
LogP3.91
Rot. Bonds8

About 2-(difluoromethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde

2-(difluoromethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde (PubChem CID 85473234) has the molecular formula C19H18F2N4O3 and a molecular weight of 388.37 g/mol. Its IUPAC name is 2-(difluoromethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-(difluoromethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
PubChem CID85473234
Molecular FormulaC19H18F2N4O3
Molecular Weight388.37 g/mol
Exact Mass388.13
IUPAC Name2-(difluoromethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
SMILESCC(C)n1nccc1-c1ncccc1COc1cnc(OC(F)F)cc1C=O
InChIInChI=1S/C19H18F2N4O3/c1-12(2)25-15(5-7-24-25)18-13(4-3-6-22-18)11-27-16-9-23-17(28-19(20)21)8-14(16)10-26/h3-10,12,19H,11H2,1-2H3
InChIKeyOOEBCLVPIPYYFK-UHFFFAOYSA-N
XLogP3.91
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.91
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-(difluoromethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The IUPAC name of 2-(difluoromethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde (CID 85473234) is 2-(difluoromethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde.
What is the SMILES notation for 2-(difluoromethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The canonical SMILES for 2-(difluoromethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde is CC(C)n1nccc1-c1ncccc1COc1cnc(OC(F)F)cc1C=O.
What is the InChIKey of 2-(difluoromethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The InChIKey is OOEBCLVPIPYYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O3/c1-12(2)25-15(5-7-24-25)18-13(4-3-6-22-18)11-27-16-9-23-17(28-19(20)21)8-14(16)10-26/h3-10,12,19H,11H2,1-2H3.
What are the key properties of 2-(difluoromethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
2-(difluoromethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde has a molecular weight of 388.37 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde is sourced from PubChem (CID 85473234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).