2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-propan-2-yloxypyridine

C15H15ClFN3O — CID 167426950

IUPAC2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-propan-2-yloxypyridine
SMILESCC(C)Oc1cc(Cl)ncc1C#Cc1cnn(CCF)c1
InChIInChI=1S/C15H15ClFN3O/c1-11(2)21-14-7-15(16)18-9-13(14)4-3-12-8-19-20(10-12)6-5-17/h7-11H,5-6H2,1-2H3
InChIKeyIILJHGJBMFIYDH-UHFFFAOYSA-N
MW307.76 g/mol
LogP3.09
Rot. Bonds4

About 2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-propan-2-yloxypyridine

2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-propan-2-yloxypyridine (PubChem CID 167426950) has the molecular formula C15H15ClFN3O and a molecular weight of 307.76 g/mol. Its IUPAC name is 2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-propan-2-yloxypyridine.

Molecular Properties

Compound Name2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-propan-2-yloxypyridine
PubChem CID167426950
Molecular FormulaC15H15ClFN3O
Molecular Weight307.76 g/mol
Exact Mass307.09
IUPAC Name2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-propan-2-yloxypyridine
SMILESCC(C)Oc1cc(Cl)ncc1C#Cc1cnn(CCF)c1
InChIInChI=1S/C15H15ClFN3O/c1-11(2)21-14-7-15(16)18-9-13(14)4-3-12-8-19-20(10-12)6-5-17/h7-11H,5-6H2,1-2H3
InChIKeyIILJHGJBMFIYDH-UHFFFAOYSA-N
XLogP3.09
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-propan-2-yloxypyridine?
The IUPAC name of 2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-propan-2-yloxypyridine (CID 167426950) is 2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-propan-2-yloxypyridine.
What is the SMILES notation for 2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-propan-2-yloxypyridine?
The canonical SMILES for 2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-propan-2-yloxypyridine is CC(C)Oc1cc(Cl)ncc1C#Cc1cnn(CCF)c1.
What is the InChIKey of 2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-propan-2-yloxypyridine?
The InChIKey is IILJHGJBMFIYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O/c1-11(2)21-14-7-15(16)18-9-13(14)4-3-12-8-19-20(10-12)6-5-17/h7-11H,5-6H2,1-2H3.
What are the key properties of 2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-propan-2-yloxypyridine?
2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-propan-2-yloxypyridine has a molecular weight of 307.76 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-propan-2-yloxypyridine is sourced from PubChem (CID 167426950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).