3-[3-[2-(3-chlorophenyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile

C18H9ClFN3 — CID 130205491

IUPAC3-[3-[2-(3-chlorophenyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(-n2ccc(C#Cc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C18H9ClFN3/c19-15-3-1-2-13(8-15)4-5-17-6-7-23(22-17)18-10-14(12-21)9-16(20)11-18/h1-3,6-11H
InChIKeySXWHBZOFFRHUNG-UHFFFAOYSA-N
MW321.74 g/mol
LogP3.94
Rot. Bonds1

About 3-[3-[2-(3-chlorophenyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile

3-[3-[2-(3-chlorophenyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile (PubChem CID 130205491) has the molecular formula C18H9ClFN3 and a molecular weight of 321.74 g/mol. Its IUPAC name is 3-[3-[2-(3-chlorophenyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[3-[2-(3-chlorophenyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile
PubChem CID130205491
Molecular FormulaC18H9ClFN3
Molecular Weight321.74 g/mol
Exact Mass321.05
IUPAC Name3-[3-[2-(3-chlorophenyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(-n2ccc(C#Cc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C18H9ClFN3/c19-15-3-1-2-13(8-15)4-5-17-6-7-23(22-17)18-10-14(12-21)9-16(20)11-18/h1-3,6-11H
InChIKeySXWHBZOFFRHUNG-UHFFFAOYSA-N
XLogP3.94
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[3-[2-(3-chlorophenyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[3-[2-(3-chlorophenyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile (CID 130205491) is 3-[3-[2-(3-chlorophenyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[3-[2-(3-chlorophenyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[3-[2-(3-chlorophenyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile is N#Cc1cc(F)cc(-n2ccc(C#Cc3cccc(Cl)c3)n2)c1.
What is the InChIKey of 3-[3-[2-(3-chlorophenyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile?
The InChIKey is SXWHBZOFFRHUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClFN3/c19-15-3-1-2-13(8-15)4-5-17-6-7-23(22-17)18-10-14(12-21)9-16(20)11-18/h1-3,6-11H.
What are the key properties of 3-[3-[2-(3-chlorophenyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile?
3-[3-[2-(3-chlorophenyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile has a molecular weight of 321.74 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3-chlorophenyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 130205491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).