2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine

C22H16N4 — CID 74538674

IUPAC2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine
SMILESCn1cc(-c2ccncc2)c(-c2ccc(C#Cc3ccccn3)cc2)n1
InChIInChI=1S/C22H16N4/c1-26-16-21(18-11-14-23-15-12-18)22(25-26)19-8-5-17(6-9-19)7-10-20-4-2-3-13-24-20/h2-6,8-9,11-16H,1H3
InChIKeyWEMTXDFFLVYFKY-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.94
Rot. Bonds2

About 2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine

2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine (PubChem CID 74538674) has the molecular formula C22H16N4 and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine.

Molecular Properties

Compound Name2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine
PubChem CID74538674
Molecular FormulaC22H16N4
Molecular Weight336.40 g/mol
Exact Mass336.14
IUPAC Name2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine
SMILESCn1cc(-c2ccncc2)c(-c2ccc(C#Cc3ccccn3)cc2)n1
InChIInChI=1S/C22H16N4/c1-26-16-21(18-11-14-23-15-12-18)22(25-26)19-8-5-17(6-9-19)7-10-20-4-2-3-13-24-20/h2-6,8-9,11-16H,1H3
InChIKeyWEMTXDFFLVYFKY-UHFFFAOYSA-N
XLogP3.94
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine?
The IUPAC name of 2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine (CID 74538674) is 2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine.
What is the SMILES notation for 2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine?
The canonical SMILES for 2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine is Cn1cc(-c2ccncc2)c(-c2ccc(C#Cc3ccccn3)cc2)n1.
What is the InChIKey of 2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine?
The InChIKey is WEMTXDFFLVYFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4/c1-26-16-21(18-11-14-23-15-12-18)22(25-26)19-8-5-17(6-9-19)7-10-20-4-2-3-13-24-20/h2-6,8-9,11-16H,1H3.
What are the key properties of 2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine?
2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine has a molecular weight of 336.40 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine is sourced from PubChem (CID 74538674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).