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

C18H17ClN4O2 — CID 85471435

IUPAC3-chloro-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
SMILESCC(C)n1nccc1-c1ncccc1COc1cncc(Cl)c1C=O
InChIInChI=1S/C18H17ClN4O2/c1-12(2)23-16(5-7-22-23)18-13(4-3-6-21-18)11-25-17-9-20-8-15(19)14(17)10-24/h3-10,12H,11H2,1-2H3
InChIKeyXWVLJSYGQLMBHJ-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.97
Rot. Bonds6

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

3-chloro-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde (PubChem CID 85471435) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 3-chloro-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
PubChem CID85471435
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name3-chloro-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
SMILESCC(C)n1nccc1-c1ncccc1COc1cncc(Cl)c1C=O
InChIInChI=1S/C18H17ClN4O2/c1-12(2)23-16(5-7-22-23)18-13(4-3-6-21-18)11-25-17-9-20-8-15(19)14(17)10-24/h3-10,12H,11H2,1-2H3
InChIKeyXWVLJSYGQLMBHJ-UHFFFAOYSA-N
XLogP3.97
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.97
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-chloro-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The IUPAC name of 3-chloro-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde (CID 85471435) is 3-chloro-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde.
What is the SMILES notation for 3-chloro-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The canonical SMILES for 3-chloro-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde is CC(C)n1nccc1-c1ncccc1COc1cncc(Cl)c1C=O.
What is the InChIKey of 3-chloro-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The InChIKey is XWVLJSYGQLMBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-12(2)23-16(5-7-22-23)18-13(4-3-6-21-18)11-25-17-9-20-8-15(19)14(17)10-24/h3-10,12H,11H2,1-2H3.
What are the key properties of 3-chloro-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
3-chloro-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde has a molecular weight of 356.81 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde is sourced from PubChem (CID 85471435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).