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

C26H18N4 — CID 71578082

IUPAC2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline
SMILESCn1cc(-c2ccncc2)c(-c2ccc(C#Cc3ccc4ccccc4n3)cc2)n1
InChIInChI=1S/C26H18N4/c1-30-18-24(20-14-16-27-17-15-20)26(29-30)22-9-6-19(7-10-22)8-12-23-13-11-21-4-2-3-5-25(21)28-23/h2-7,9-11,13-18H,1H3
InChIKeyYQJGCTAJURKZFR-UHFFFAOYSA-N
MW386.46 g/mol
LogP5.10
Rot. Bonds2

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

2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline (PubChem CID 71578082) has the molecular formula C26H18N4 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline.

Molecular Properties

Compound Name2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline
PubChem CID71578082
Molecular FormulaC26H18N4
Molecular Weight386.46 g/mol
Exact Mass386.15
IUPAC Name2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline
SMILESCn1cc(-c2ccncc2)c(-c2ccc(C#Cc3ccc4ccccc4n3)cc2)n1
InChIInChI=1S/C26H18N4/c1-30-18-24(20-14-16-27-17-15-20)26(29-30)22-9-6-19(7-10-22)8-12-23-13-11-21-4-2-3-5-25(21)28-23/h2-7,9-11,13-18H,1H3
InChIKeyYQJGCTAJURKZFR-UHFFFAOYSA-N
XLogP5.10
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.46
LogP ≤ 55.10
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]quinoline?
The IUPAC name of 2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline (CID 71578082) is 2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline.
What is the SMILES notation for 2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline?
The canonical SMILES for 2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline is Cn1cc(-c2ccncc2)c(-c2ccc(C#Cc3ccc4ccccc4n3)cc2)n1.
What is the InChIKey of 2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline?
The InChIKey is YQJGCTAJURKZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4/c1-30-18-24(20-14-16-27-17-15-20)26(29-30)22-9-6-19(7-10-22)8-12-23-13-11-21-4-2-3-5-25(21)28-23/h2-7,9-11,13-18H,1H3.
What are the key properties of 2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline?
2-[2-[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline has a molecular weight of 386.46 g/mol, XLogP of 5.10, 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]quinoline is sourced from PubChem (CID 71578082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).