5-[[2-(1,4-dimethylpyrazol-5-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde

C18H18N4O3 — CID 71622314

IUPAC5-[[2-(1,4-dimethylpyrazol-5-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde
SMILESCOc1cc(C=O)c(OCc2cccnc2-c2c(C)cnn2C)cn1
InChIInChI=1S/C18H18N4O3/c1-12-8-21-22(2)18(12)17-13(5-4-6-19-17)11-25-15-9-20-16(24-3)7-14(15)10-23/h4-10H,11H2,1-3H3
InChIKeyQWEQPUNEMMXLLA-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.59
Rot. Bonds6

About 5-[[2-(1,4-dimethylpyrazol-5-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde

5-[[2-(1,4-dimethylpyrazol-5-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde (PubChem CID 71622314) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 5-[[2-(1,4-dimethylpyrazol-5-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde.

Molecular Properties

Compound Name5-[[2-(1,4-dimethylpyrazol-5-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde
PubChem CID71622314
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name5-[[2-(1,4-dimethylpyrazol-5-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde
SMILESCOc1cc(C=O)c(OCc2cccnc2-c2c(C)cnn2C)cn1
InChIInChI=1S/C18H18N4O3/c1-12-8-21-22(2)18(12)17-13(5-4-6-19-17)11-25-15-9-20-16(24-3)7-14(15)10-23/h4-10H,11H2,1-3H3
InChIKeyQWEQPUNEMMXLLA-UHFFFAOYSA-N
XLogP2.59
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.59
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 5-[[2-(1,4-dimethylpyrazol-5-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde?
The IUPAC name of 5-[[2-(1,4-dimethylpyrazol-5-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde (CID 71622314) is 5-[[2-(1,4-dimethylpyrazol-5-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde.
What is the SMILES notation for 5-[[2-(1,4-dimethylpyrazol-5-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde?
The canonical SMILES for 5-[[2-(1,4-dimethylpyrazol-5-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde is COc1cc(C=O)c(OCc2cccnc2-c2c(C)cnn2C)cn1.
What is the InChIKey of 5-[[2-(1,4-dimethylpyrazol-5-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde?
The InChIKey is QWEQPUNEMMXLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-12-8-21-22(2)18(12)17-13(5-4-6-19-17)11-25-15-9-20-16(24-3)7-14(15)10-23/h4-10H,11H2,1-3H3.
What are the key properties of 5-[[2-(1,4-dimethylpyrazol-5-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde?
5-[[2-(1,4-dimethylpyrazol-5-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde has a molecular weight of 338.37 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1,4-dimethylpyrazol-5-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde is sourced from PubChem (CID 71622314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).