4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzaldehyde

C18H13N3O — CID 139401610

IUPAC4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzaldehyde
SMILESCn1nccc1-c1ccc(C#Cc2ccc(C=O)cc2)cn1
InChIInChI=1S/C18H13N3O/c1-21-18(10-11-20-21)17-9-8-15(12-19-17)5-2-14-3-6-16(13-22)7-4-14/h3-4,6-13H,1H3
InChIKeyWMCODEADNNWZKL-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.69
Rot. Bonds2

About 4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzaldehyde

4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzaldehyde (PubChem CID 139401610) has the molecular formula C18H13N3O and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzaldehyde.

Molecular Properties

Compound Name4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzaldehyde
PubChem CID139401610
Molecular FormulaC18H13N3O
Molecular Weight287.32 g/mol
Exact Mass287.11
IUPAC Name4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzaldehyde
SMILESCn1nccc1-c1ccc(C#Cc2ccc(C=O)cc2)cn1
InChIInChI=1S/C18H13N3O/c1-21-18(10-11-20-21)17-9-8-15(12-19-17)5-2-14-3-6-16(13-22)7-4-14/h3-4,6-13H,1H3
InChIKeyWMCODEADNNWZKL-UHFFFAOYSA-N
XLogP2.69
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzaldehyde?
The IUPAC name of 4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzaldehyde (CID 139401610) is 4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzaldehyde.
What is the SMILES notation for 4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzaldehyde?
The canonical SMILES for 4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzaldehyde is Cn1nccc1-c1ccc(C#Cc2ccc(C=O)cc2)cn1.
What is the InChIKey of 4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzaldehyde?
The InChIKey is WMCODEADNNWZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O/c1-21-18(10-11-20-21)17-9-8-15(12-19-17)5-2-14-3-6-16(13-22)7-4-14/h3-4,6-13H,1H3.
What are the key properties of 4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzaldehyde?
4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzaldehyde has a molecular weight of 287.32 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzaldehyde is sourced from PubChem (CID 139401610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).