ethyl 1-[3-(6-oxo-3-phenylpyridazin-1-yl)propanoyl]piperidine-3-carboxylate

C21H25N3O4 — CID 3245090

IUPACethyl 1-[3-(6-oxo-3-phenylpyridazin-1-yl)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCn2nc(-c3ccccc3)ccc2=O)C1
InChIInChI=1S/C21H25N3O4/c1-2-28-21(27)17-9-6-13-23(15-17)19(25)12-14-24-20(26)11-10-18(22-24)16-7-4-3-5-8-16/h3-5,7-8,10-11,17H,2,6,9,12-15H2,1H3
InChIKeyJBYYDGVARHKCKG-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.10
Rot. Bonds6

About ethyl 1-[3-(6-oxo-3-phenylpyridazin-1-yl)propanoyl]piperidine-3-carboxylate

ethyl 1-[3-(6-oxo-3-phenylpyridazin-1-yl)propanoyl]piperidine-3-carboxylate (PubChem CID 3245090) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 1-[3-(6-oxo-3-phenylpyridazin-1-yl)propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(6-oxo-3-phenylpyridazin-1-yl)propanoyl]piperidine-3-carboxylate
PubChem CID3245090
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Nameethyl 1-[3-(6-oxo-3-phenylpyridazin-1-yl)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCn2nc(-c3ccccc3)ccc2=O)C1
InChIInChI=1S/C21H25N3O4/c1-2-28-21(27)17-9-6-13-23(15-17)19(25)12-14-24-20(26)11-10-18(22-24)16-7-4-3-5-8-16/h3-5,7-8,10-11,17H,2,6,9,12-15H2,1H3
InChIKeyJBYYDGVARHKCKG-UHFFFAOYSA-N
XLogP2.10
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[3-(6-oxo-3-phenylpyridazin-1(6H)-yl)propanoyl]piperazine-1-carboxylate
CID 3236640
Ethyl 3-(6-oxo-3-phenylpyridazin-1-yl)propanoate
CID 12758418
Ethyl 1-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-YL)acetyl]piperidine-3-carboxylate
CID 15996429
Ethyl 1-[(Z)-2-methyl-3-phenyl-2-propenoyl]-3-piperidinecarboxylate
CID 5738058
ethyl 1-(2-(3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl)propanoyl)piperidine-4-carboxylate
CID 49705241
ethyl 1-(2-(3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl)propanoyl)piperidine-3-carboxylate
CID 49705253
1-{[3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl]acetyl}piperidine-3-carboxylic acid
CID 51053605
1-{[3-(2-fluorophenyl)-6-oxopyridazin-1(6H)-yl]acetyl}piperidine-3-carboxylic acid
CID 51054175
(3S)-1-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
CID 52321500
(3R)-1-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
CID 52321502
(3S)-1-[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
CID 52322111
(3R)-1-[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
CID 52322113

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(6-oxo-3-phenylpyridazin-1-yl)propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(6-oxo-3-phenylpyridazin-1-yl)propanoyl]piperidine-3-carboxylate (CID 3245090) is ethyl 1-[3-(6-oxo-3-phenylpyridazin-1-yl)propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(6-oxo-3-phenylpyridazin-1-yl)propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(6-oxo-3-phenylpyridazin-1-yl)propanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CCn2nc(-c3ccccc3)ccc2=O)C1.
What is the InChIKey of ethyl 1-[3-(6-oxo-3-phenylpyridazin-1-yl)propanoyl]piperidine-3-carboxylate?
The InChIKey is JBYYDGVARHKCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-2-28-21(27)17-9-6-13-23(15-17)19(25)12-14-24-20(26)11-10-18(22-24)16-7-4-3-5-8-16/h3-5,7-8,10-11,17H,2,6,9,12-15H2,1H3.
What are the key properties of ethyl 1-[3-(6-oxo-3-phenylpyridazin-1-yl)propanoyl]piperidine-3-carboxylate?
ethyl 1-[3-(6-oxo-3-phenylpyridazin-1-yl)propanoyl]piperidine-3-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(6-oxo-3-phenylpyridazin-1-yl)propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 3245090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).