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

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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).