2-chloro-4-fluoro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]pyridine

C12H6ClF4N3 — CID 167426853

IUPAC2-chloro-4-fluoro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]pyridine
SMILESCn1cc(C#Cc2cnc(Cl)cc2F)c(C(F)(F)F)n1
InChIInChI=1S/C12H6ClF4N3/c1-20-6-8(11(19-20)12(15,16)17)3-2-7-5-18-10(13)4-9(7)14/h4-6H,1H3
InChIKeyODAFRSVKGCAJBT-UHFFFAOYSA-N
MW303.65 g/mol
LogP3.03
Rot. Bonds

About 2-chloro-4-fluoro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]pyridine

2-chloro-4-fluoro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]pyridine (PubChem CID 167426853) 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-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]pyridine.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]pyridine
PubChem CID167426853
Molecular FormulaC12H6ClF4N3
Molecular Weight303.65 g/mol
Exact Mass303.02
IUPAC Name2-chloro-4-fluoro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]pyridine
SMILESCn1cc(C#Cc2cnc(Cl)cc2F)c(C(F)(F)F)n1
InChIInChI=1S/C12H6ClF4N3/c1-20-6-8(11(19-20)12(15,16)17)3-2-7-5-18-10(13)4-9(7)14/h4-6H,1H3
InChIKeyODAFRSVKGCAJBT-UHFFFAOYSA-N
XLogP3.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
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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Related Compounds

1-[1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanol
CID 171614223
4-chloro-1-methyl-3-(trifluoromethyl)pyrazole;ethane
CID 177147966
1-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 171614172
1-methyl-3-(trifluoromethyl)pyrazole-4-thiol
CID 123615919
4-fluoro-5-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzonitrile
CID 121385794
1-methyl-3-(trifluoromethyl)pyrazol-4-amine;hydrochloride
CID 75480753
2-chloro-4-fluoro-5-[2-(1-methylsulfonylpyrrolidin-3-yl)ethynyl]pyridine
CID 167426901
6-chloro-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazolo[4,3-c]pyridine
CID 157033828
4-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole
CID 146433212
ethane;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 156863648
3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole-4-carbonitrile
CID 24993127
3-chloro-5-fluoro-2-(trifluoromethyl)pyridine
CID 122706973

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]pyridine?
The IUPAC name of 2-chloro-4-fluoro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]pyridine (CID 167426853) is 2-chloro-4-fluoro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]pyridine.
What is the SMILES notation for 2-chloro-4-fluoro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]pyridine?
The canonical SMILES for 2-chloro-4-fluoro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]pyridine is Cn1cc(C#Cc2cnc(Cl)cc2F)c(C(F)(F)F)n1.
What is the InChIKey of 2-chloro-4-fluoro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]pyridine?
The InChIKey is ODAFRSVKGCAJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF4N3/c1-20-6-8(11(19-20)12(15,16)17)3-2-7-5-18-10(13)4-9(7)14/h4-6H,1H3.
What are the key properties of 2-chloro-4-fluoro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]pyridine?
2-chloro-4-fluoro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]pyridine has a molecular weight of 303.65 g/mol, XLogP of 3.03, 0 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-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]pyridine is sourced from PubChem (CID 167426853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).