ethyl 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate

C18H20FN3O2 — CID 140576479

IUPACethyl 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate
SMILESCCOC(=O)CN1CCC=C(c2cc(-c3ccc(F)cc3)n[nH]2)C1
InChIInChI=1S/C18H20FN3O2/c1-2-24-18(23)12-22-9-3-4-14(11-22)17-10-16(20-21-17)13-5-7-15(19)8-6-13/h4-8,10H,2-3,9,11-12H2,1H3,(H,20,21)
InChIKeyCEKFGAYLLDUZOQ-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.87
Rot. Bonds5

About ethyl 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate

ethyl 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate (PubChem CID 140576479) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is ethyl 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate
PubChem CID140576479
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Nameethyl 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate
SMILESCCOC(=O)CN1CCC=C(c2cc(-c3ccc(F)cc3)n[nH]2)C1
InChIInChI=1S/C18H20FN3O2/c1-2-24-18(23)12-22-9-3-4-14(11-22)17-10-16(20-21-17)13-5-7-15(19)8-6-13/h4-8,10H,2-3,9,11-12H2,1H3,(H,20,21)
InChIKeyCEKFGAYLLDUZOQ-UHFFFAOYSA-N
XLogP2.87
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate with MolForge

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Related Compounds

ethyl 1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine-2-carboxylate
CID 16191558
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ethyl 2-{4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidino}acetate
CID 1488663
4-{2-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]ethyl}morpholine
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N-(2-{3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidino}-2-oxoethyl)acetamide
CID 53185295
4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N~1~-(2-methoxyethyl)tetrahydro-1(2H)-pyridinecarboxamide
CID 53185327
4-[[3-(3-fluorophenyl)-1H-pyrazol-5-yl]methyl]morpholine
CID 53193284
2-(dimethylamino)-1-[4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 71819748
N-[2-[4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 71836811
4-[(3-phenyl-1H-pyrazol-5-yl)methyl]morpholine
CID 53015292
3-{2-[3-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
CID 42095592
Methyl 4-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate
CID 45173876

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate (CID 140576479) is ethyl 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate is CCOC(=O)CN1CCC=C(c2cc(-c3ccc(F)cc3)n[nH]2)C1.
What is the InChIKey of ethyl 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate?
The InChIKey is CEKFGAYLLDUZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-2-24-18(23)12-22-9-3-4-14(11-22)17-10-16(20-21-17)13-5-7-15(19)8-6-13/h4-8,10H,2-3,9,11-12H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate?
ethyl 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate has a molecular weight of 329.38 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate is sourced from PubChem (CID 140576479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).