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

C23H18N4 — CID 71611620

IUPAC5-methyl-2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine
SMILESCc1ccc(C#Cc2ccc(-c3nn(C)cc3-c3ccncc3)cc2)nc1
InChIInChI=1S/C23H18N4/c1-17-3-9-21(25-15-17)10-6-18-4-7-20(8-5-18)23-22(16-27(2)26-23)19-11-13-24-14-12-19/h3-5,7-9,11-16H,1-2H3
InChIKeyXFKQFMGXPFHAGE-UHFFFAOYSA-N
MW350.43 g/mol
LogP4.25
Rot. Bonds2

About 5-methyl-2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine

5-methyl-2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine (PubChem CID 71611620) has the molecular formula C23H18N4 and a molecular weight of 350.43 g/mol. Its IUPAC name is 5-methyl-2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine.

Molecular Properties

Compound Name5-methyl-2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine
PubChem CID71611620
Molecular FormulaC23H18N4
Molecular Weight350.43 g/mol
Exact Mass350.15
IUPAC Name5-methyl-2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine
SMILESCc1ccc(C#Cc2ccc(-c3nn(C)cc3-c3ccncc3)cc2)nc1
InChIInChI=1S/C23H18N4/c1-17-3-9-21(25-15-17)10-6-18-4-7-20(8-5-18)23-22(16-27(2)26-23)19-11-13-24-14-12-19/h3-5,7-9,11-16H,1-2H3
InChIKeyXFKQFMGXPFHAGE-UHFFFAOYSA-N
XLogP4.25
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 54.25
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 5-methyl-2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine?
The IUPAC name of 5-methyl-2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine (CID 71611620) is 5-methyl-2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine.
What is the SMILES notation for 5-methyl-2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine?
The canonical SMILES for 5-methyl-2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine is Cc1ccc(C#Cc2ccc(-c3nn(C)cc3-c3ccncc3)cc2)nc1.
What is the InChIKey of 5-methyl-2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine?
The InChIKey is XFKQFMGXPFHAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4/c1-17-3-9-21(25-15-17)10-6-18-4-7-20(8-5-18)23-22(16-27(2)26-23)19-11-13-24-14-12-19/h3-5,7-9,11-16H,1-2H3.
What are the key properties of 5-methyl-2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine?
5-methyl-2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine has a molecular weight of 350.43 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]pyridine is sourced from PubChem (CID 71611620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).