2-chloro-4-fluoro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine

C12H6ClF4N3 — CID 167426652

IUPAC2-chloro-4-fluoro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine
SMILESFc1cc(Cl)ncc1C#Cc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C12H6ClF4N3/c13-11-3-10(14)9(5-18-11)2-1-8-4-19-20(6-8)7-12(15,16)17/h3-6H,7H2
InChIKeyOWZPVXHCVLVVNJ-UHFFFAOYSA-N
MW303.65 g/mol
LogP3.03
Rot. Bonds1

About 2-chloro-4-fluoro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine

2-chloro-4-fluoro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine (PubChem CID 167426652) has the molecular formula C12H6ClF4N3 and a molecular weight of 303.65 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine
PubChem CID167426652
Molecular FormulaC12H6ClF4N3
Molecular Weight303.65 g/mol
Exact Mass303.02
IUPAC Name2-chloro-4-fluoro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine
SMILESFc1cc(Cl)ncc1C#Cc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C12H6ClF4N3/c13-11-3-10(14)9(5-18-11)2-1-8-4-19-20(6-8)7-12(15,16)17/h3-6H,7H2
InChIKeyOWZPVXHCVLVVNJ-UHFFFAOYSA-N
XLogP3.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.65
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine?
The IUPAC name of 2-chloro-4-fluoro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine (CID 167426652) is 2-chloro-4-fluoro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine.
What is the SMILES notation for 2-chloro-4-fluoro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine?
The canonical SMILES for 2-chloro-4-fluoro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine is Fc1cc(Cl)ncc1C#Cc1cnn(CC(F)(F)F)c1.
What is the InChIKey of 2-chloro-4-fluoro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine?
The InChIKey is OWZPVXHCVLVVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF4N3/c13-11-3-10(14)9(5-18-11)2-1-8-4-19-20(6-8)7-12(15,16)17/h3-6H,7H2.
What are the key properties of 2-chloro-4-fluoro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine?
2-chloro-4-fluoro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine has a molecular weight of 303.65 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine is sourced from PubChem (CID 167426652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).