2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline

C22H17FN4 — CID 145057336

IUPAC2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline
SMILESCCc1nc2cccc(C#Cc3cnn(C)c3)c2nc1-c1cccc(F)c1
InChIInChI=1S/C22H17FN4/c1-3-19-22(17-7-4-8-18(23)12-17)26-21-16(6-5-9-20(21)25-19)11-10-15-13-24-27(2)14-15/h4-9,12-14H,3H2,1-2H3
InChIKeyJZMMTZNUQSPBDC-UHFFFAOYSA-N
MW356.40 g/mol
LogP4.13
Rot. Bonds2

About 2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline

2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline (PubChem CID 145057336) has the molecular formula C22H17FN4 and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline.

Molecular Properties

Compound Name2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline
PubChem CID145057336
Molecular FormulaC22H17FN4
Molecular Weight356.40 g/mol
Exact Mass356.14
IUPAC Name2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline
SMILESCCc1nc2cccc(C#Cc3cnn(C)c3)c2nc1-c1cccc(F)c1
InChIInChI=1S/C22H17FN4/c1-3-19-22(17-7-4-8-18(23)12-17)26-21-16(6-5-9-20(21)25-19)11-10-15-13-24-27(2)14-15/h4-9,12-14H,3H2,1-2H3
InChIKeyJZMMTZNUQSPBDC-UHFFFAOYSA-N
XLogP4.13
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.13
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-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline?
The IUPAC name of 2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline (CID 145057336) is 2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline.
What is the SMILES notation for 2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline?
The canonical SMILES for 2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline is CCc1nc2cccc(C#Cc3cnn(C)c3)c2nc1-c1cccc(F)c1.
What is the InChIKey of 2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline?
The InChIKey is JZMMTZNUQSPBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4/c1-3-19-22(17-7-4-8-18(23)12-17)26-21-16(6-5-9-20(21)25-19)11-10-15-13-24-27(2)14-15/h4-9,12-14H,3H2,1-2H3.
What are the key properties of 2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline?
2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline has a molecular weight of 356.40 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline is sourced from PubChem (CID 145057336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).