4-[2-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]ethyl]morpholine

C16H16ClFN4O — CID 167426586

IUPAC4-[2-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]ethyl]morpholine
SMILESFc1cc(Cl)ncc1C#Cc1cnn(CCN2CCOCC2)c1
InChIInChI=1S/C16H16ClFN4O/c17-16-9-15(18)14(11-19-16)2-1-13-10-20-22(12-13)4-3-21-5-7-23-8-6-21/h9-12H,3-8H2
InChIKeyRFTWJMNETHSHGV-UHFFFAOYSA-N
MW334.78 g/mol
LogP1.80
Rot. Bonds3

About 4-[2-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]ethyl]morpholine

4-[2-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]ethyl]morpholine (PubChem CID 167426586) has the molecular formula C16H16ClFN4O and a molecular weight of 334.78 g/mol. Its IUPAC name is 4-[2-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]ethyl]morpholine
PubChem CID167426586
Molecular FormulaC16H16ClFN4O
Molecular Weight334.78 g/mol
Exact Mass334.10
IUPAC Name4-[2-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]ethyl]morpholine
SMILESFc1cc(Cl)ncc1C#Cc1cnn(CCN2CCOCC2)c1
InChIInChI=1S/C16H16ClFN4O/c17-16-9-15(18)14(11-19-16)2-1-13-10-20-22(12-13)4-3-21-5-7-23-8-6-21/h9-12H,3-8H2
InChIKeyRFTWJMNETHSHGV-UHFFFAOYSA-N
XLogP1.80
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 51.80
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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Related Compounds

2-(Pyrazol-1-ylmethyl)-4-(2-pyridin-4-ylethyl)morpholine
CID 53559985
2-[(4-Methylpyrazol-1-yl)methyl]-4-(pyridin-3-ylmethyl)morpholine
CID 53566169
2-[(4-Methylpyrazol-1-yl)methyl]-4-(2-pyridin-4-ylethyl)morpholine
CID 53568805
6-Chloro-2-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]pyridine
CID 165117145
4-[2-[4-(4-Fluoro-5-propan-2-yl-2-pyridinyl)pyrazol-1-yl]ethyl]morpholine
CID 167320748
2-Chloro-4-fluoro-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine
CID 167426567
[1-[2-Chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol
CID 167426577
1-[1-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylmethanamine
CID 167426589
tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]-N-methylcarbamate
CID 167426634
2-Chloro-4-fluoro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]pyridine
CID 167426649
2-Chloro-4-fluoro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine
CID 167426652
1-[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine
CID 167426659

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]ethyl]morpholine (CID 167426586) is 4-[2-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]ethyl]morpholine is Fc1cc(Cl)ncc1C#Cc1cnn(CCN2CCOCC2)c1.
What is the InChIKey of 4-[2-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]ethyl]morpholine?
The InChIKey is RFTWJMNETHSHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O/c17-16-9-15(18)14(11-19-16)2-1-13-10-20-22(12-13)4-3-21-5-7-23-8-6-21/h9-12H,3-8H2.
What are the key properties of 4-[2-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]ethyl]morpholine?
4-[2-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]ethyl]morpholine has a molecular weight of 334.78 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]ethyl]morpholine is sourced from PubChem (CID 167426586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).