2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-(1-methylpyrazol-4-yl)pyridine

C16H13ClFN5 — CID 167426568

IUPAC2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-(1-methylpyrazol-4-yl)pyridine
SMILESCn1cc(-c2cc(Cl)ncc2C#Cc2cnn(CCF)c2)cn1
InChIInChI=1S/C16H13ClFN5/c1-22-11-14(9-20-22)15-6-16(17)19-8-13(15)3-2-12-7-21-23(10-12)5-4-18/h6-11H,4-5H2,1H3
InChIKeyFBRXFHHJWVETTO-UHFFFAOYSA-N
MW329.77 g/mol
LogP2.70
Rot. Bonds3

About 2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-(1-methylpyrazol-4-yl)pyridine

2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-(1-methylpyrazol-4-yl)pyridine (PubChem CID 167426568) has the molecular formula C16H13ClFN5 and a molecular weight of 329.77 g/mol. Its IUPAC name is 2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-(1-methylpyrazol-4-yl)pyridine.

Molecular Properties

Compound Name2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-(1-methylpyrazol-4-yl)pyridine
PubChem CID167426568
Molecular FormulaC16H13ClFN5
Molecular Weight329.77 g/mol
Exact Mass329.08
IUPAC Name2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-(1-methylpyrazol-4-yl)pyridine
SMILESCn1cc(-c2cc(Cl)ncc2C#Cc2cnn(CCF)c2)cn1
InChIInChI=1S/C16H13ClFN5/c1-22-11-14(9-20-22)15-6-16(17)19-8-13(15)3-2-12-7-21-23(10-12)5-4-18/h6-11H,4-5H2,1H3
InChIKeyFBRXFHHJWVETTO-UHFFFAOYSA-N
XLogP2.70
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1-methylpyrazol-4-yl)pyridine?
The IUPAC name of 2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-(1-methylpyrazol-4-yl)pyridine (CID 167426568) is 2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-(1-methylpyrazol-4-yl)pyridine.
What is the SMILES notation for 2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-(1-methylpyrazol-4-yl)pyridine?
The canonical SMILES for 2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-(1-methylpyrazol-4-yl)pyridine is Cn1cc(-c2cc(Cl)ncc2C#Cc2cnn(CCF)c2)cn1.
What is the InChIKey of 2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-(1-methylpyrazol-4-yl)pyridine?
The InChIKey is FBRXFHHJWVETTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5/c1-22-11-14(9-20-22)15-6-16(17)19-8-13(15)3-2-12-7-21-23(10-12)5-4-18/h6-11H,4-5H2,1H3.
What are the key properties of 2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-(1-methylpyrazol-4-yl)pyridine?
2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-(1-methylpyrazol-4-yl)pyridine has a molecular weight of 329.77 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-(1-methylpyrazol-4-yl)pyridine is sourced from PubChem (CID 167426568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).