ethyl 1-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate

C20H20FN5O3 — CID 53054444

IUPACethyl 1-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ccc(-c3nc(-c4ccc(F)cc4)no3)nn2)C1
InChIInChI=1S/C20H20FN5O3/c1-2-28-20(27)14-4-3-11-26(12-14)17-10-9-16(23-24-17)19-22-18(25-29-19)13-5-7-15(21)8-6-13/h5-10,14H,2-4,11-12H2,1H3
InChIKeyNFDKBOIEEORRRP-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.11
Rot. Bonds5

About ethyl 1-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate

ethyl 1-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate (PubChem CID 53054444) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is ethyl 1-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate
PubChem CID53054444
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Nameethyl 1-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ccc(-c3nc(-c4ccc(F)cc4)no3)nn2)C1
InChIInChI=1S/C20H20FN5O3/c1-2-28-20(27)14-4-3-11-26(12-14)17-10-9-16(23-24-17)19-22-18(25-29-19)13-5-7-15(21)8-6-13/h5-10,14H,2-4,11-12H2,1H3
InChIKeyNFDKBOIEEORRRP-UHFFFAOYSA-N
XLogP3.11
TPSA94.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3R)-1-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate
CID 95064447
ethyl 1-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate
CID 53054466
ethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate
CID 92653256
3-(4-methylphenyl)-5-(6-piperidin-1-ylpyridazin-3-yl)-1,2,4-oxadiazole
CID 53021997
ethyl 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-4-carboxylate
CID 50828615
ethyl 1-[1-(6-methylpyridazin-3-yl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 121118394
ethyl 1-[3-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 50829447
5-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 53054502
3-(4-methylphenyl)-5-[6-(4-piperidin-1-ylpiperidin-1-yl)pyridazin-3-yl]-1,2,4-oxadiazole
CID 53021987
methyl 1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxylate
CID 108773382
5-[6-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 93065259
ethyl (3S)-1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate
CID 95183719

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate (CID 53054444) is ethyl 1-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ccc(-c3nc(-c4ccc(F)cc4)no3)nn2)C1.
What is the InChIKey of ethyl 1-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate?
The InChIKey is NFDKBOIEEORRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-2-28-20(27)14-4-3-11-26(12-14)17-10-9-16(23-24-17)19-22-18(25-29-19)13-5-7-15(21)8-6-13/h5-10,14H,2-4,11-12H2,1H3.
What are the key properties of ethyl 1-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate?
ethyl 1-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate has a molecular weight of 397.41 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate is sourced from PubChem (CID 53054444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).