5-fluoro-2-[3-(2-methoxyethoxy)-4-[(3E,5Z)-3-propylocta-3,5,7-trien-1-ynyl]pyrazol-1-yl]pyridine

C22H24FN3O2 — CID 145347498

IUPAC5-fluoro-2-[3-(2-methoxyethoxy)-4-[(3E,5Z)-3-propylocta-3,5,7-trien-1-ynyl]pyrazol-1-yl]pyridine
SMILESC=C/C=C\C=C(\C#Cc1cn(-c2ccc(F)cn2)nc1OCCOC)CCC
InChIInChI=1S/C22H24FN3O2/c1-4-6-7-9-18(8-5-2)10-11-19-17-26(21-13-12-20(23)16-24-21)25-22(19)28-15-14-27-3/h4,6-7,9,12-13,16-17H,1,5,8,14-15H2,2-3H3/b7-6-,18-9+
InChIKeyWRJBDFPFLIFIPL-UHBAWZBPSA-N
MW381.45 g/mol
LogP4.25
Rot. Bonds9

About 5-fluoro-2-[3-(2-methoxyethoxy)-4-[(3E,5Z)-3-propylocta-3,5,7-trien-1-ynyl]pyrazol-1-yl]pyridine

5-fluoro-2-[3-(2-methoxyethoxy)-4-[(3E,5Z)-3-propylocta-3,5,7-trien-1-ynyl]pyrazol-1-yl]pyridine (PubChem CID 145347498) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is 5-fluoro-2-[3-(2-methoxyethoxy)-4-[(3E,5Z)-3-propylocta-3,5,7-trien-1-ynyl]pyrazol-1-yl]pyridine.

Molecular Properties

Compound Name5-fluoro-2-[3-(2-methoxyethoxy)-4-[(3E,5Z)-3-propylocta-3,5,7-trien-1-ynyl]pyrazol-1-yl]pyridine
PubChem CID145347498
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name5-fluoro-2-[3-(2-methoxyethoxy)-4-[(3E,5Z)-3-propylocta-3,5,7-trien-1-ynyl]pyrazol-1-yl]pyridine
SMILESC=C/C=C\C=C(\C#Cc1cn(-c2ccc(F)cn2)nc1OCCOC)CCC
InChIInChI=1S/C22H24FN3O2/c1-4-6-7-9-18(8-5-2)10-11-19-17-26(21-13-12-20(23)16-24-21)25-22(19)28-15-14-27-3/h4,6-7,9,12-13,16-17H,1,5,8,14-15H2,2-3H3/b7-6-,18-9+
InChIKeyWRJBDFPFLIFIPL-UHBAWZBPSA-N
XLogP4.25
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-Methyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]pyridine
CID 58840937
4-{[1-(6-fluoropyridin-2-yl)-1H-pyrazol-5-yl]oxy}-5-propylpyrimidine
CID 59646829
5-[3-(3-Fluorophenyl)prop-2-ynoxy]-2-methylpyrazolo[1,5-a]pyrimidine
CID 68605513
5-[3-(2-Fluorophenyl)prop-2-ynoxy]-2-methylpyrazolo[1,5-a]pyrimidine
CID 68606201
ethyl 3-{3-ethoxy-1-[4-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl}propanoate
CID 69643838
2-{3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl}ethanol
CID 69643872
3-[3-ethoxy-1-{5-(trifluoromethyl)-2-pyridyl]-1H-pyrazol-4-yl}-1-propanol
CID 69644068
3-{3-ethoxy-1-[4-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl}-1-propanol
CID 69644690
ethyl {3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl}acetate
CID 86606292
(3-ethoxy-1-[5-(trifluoromethyl)-2-pyridyl]-1H-pyrazol-4-yl}-1-propanol
CID 86606343
2-[5-[(3,3-Difluorocyclobutyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
CID 86725543
2-[5-[(3-Fluorophenyl)methoxy]pyrazol-1-yl]pyridine
CID 118126986

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-(2-methoxyethoxy)-4-[(3E,5Z)-3-propylocta-3,5,7-trien-1-ynyl]pyrazol-1-yl]pyridine?
The IUPAC name of 5-fluoro-2-[3-(2-methoxyethoxy)-4-[(3E,5Z)-3-propylocta-3,5,7-trien-1-ynyl]pyrazol-1-yl]pyridine (CID 145347498) is 5-fluoro-2-[3-(2-methoxyethoxy)-4-[(3E,5Z)-3-propylocta-3,5,7-trien-1-ynyl]pyrazol-1-yl]pyridine.
What is the SMILES notation for 5-fluoro-2-[3-(2-methoxyethoxy)-4-[(3E,5Z)-3-propylocta-3,5,7-trien-1-ynyl]pyrazol-1-yl]pyridine?
The canonical SMILES for 5-fluoro-2-[3-(2-methoxyethoxy)-4-[(3E,5Z)-3-propylocta-3,5,7-trien-1-ynyl]pyrazol-1-yl]pyridine is C=C/C=C\C=C(\C#Cc1cn(-c2ccc(F)cn2)nc1OCCOC)CCC.
What is the InChIKey of 5-fluoro-2-[3-(2-methoxyethoxy)-4-[(3E,5Z)-3-propylocta-3,5,7-trien-1-ynyl]pyrazol-1-yl]pyridine?
The InChIKey is WRJBDFPFLIFIPL-UHBAWZBPSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-4-6-7-9-18(8-5-2)10-11-19-17-26(21-13-12-20(23)16-24-21)25-22(19)28-15-14-27-3/h4,6-7,9,12-13,16-17H,1,5,8,14-15H2,2-3H3/b7-6-,18-9+.
What are the key properties of 5-fluoro-2-[3-(2-methoxyethoxy)-4-[(3E,5Z)-3-propylocta-3,5,7-trien-1-ynyl]pyrazol-1-yl]pyridine?
5-fluoro-2-[3-(2-methoxyethoxy)-4-[(3E,5Z)-3-propylocta-3,5,7-trien-1-ynyl]pyrazol-1-yl]pyridine has a molecular weight of 381.45 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-(2-methoxyethoxy)-4-[(3E,5Z)-3-propylocta-3,5,7-trien-1-ynyl]pyrazol-1-yl]pyridine is sourced from PubChem (CID 145347498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).