ethyl (E)-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate

C15H21N3O3 — CID 114393911

IUPACethyl (E)-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1ncc(N2CCCCC2)cc1=O
InChIInChI=1S/C15H21N3O3/c1-2-21-15(20)7-6-10-18-14(19)11-13(12-16-18)17-8-4-3-5-9-17/h6-7,11-12H,2-5,8-10H2,1H3/b7-6+
InChIKeyRRQSVUYOOJTNPO-VOTSOKGWSA-N
MW291.35 g/mol
LogP1.35
Rot. Bonds5

About ethyl (E)-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate

ethyl (E)-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate (PubChem CID 114393911) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl (E)-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate
PubChem CID114393911
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nameethyl (E)-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1ncc(N2CCCCC2)cc1=O
InChIInChI=1S/C15H21N3O3/c1-2-21-15(20)7-6-10-18-14(19)11-13(12-16-18)17-8-4-3-5-9-17/h6-7,11-12H,2-5,8-10H2,1H3/b7-6+
InChIKeyRRQSVUYOOJTNPO-VOTSOKGWSA-N
XLogP1.35
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoate
CID 114393889
2-[(E)-4-chlorobut-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 114394198
2-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)acetaldehyde
CID 114396121
2-(3-oxobutyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 114396028
2,2-dimethyl-3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)propanehydrazide
CID 114398451
ethyl (2S)-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)pentanoate
CID 30956732
ethyl 2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)pentanoate
CID 45199094
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
2-(5-hydroxyhexyl)-5-piperidin-1-ylpyridazin-3-one
CID 114397088
ethyl 3-(3-piperidin-1-ylphenyl)prop-2-enoate
CID 169480960
(E)-4-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]but-2-enoic acid
CID 114394128
methyl 2-hydroxy-2-methyl-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoate
CID 114393825

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate (CID 114393911) is ethyl (E)-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate is CCOC(=O)/C=C/Cn1ncc(N2CCCCC2)cc1=O.
What is the InChIKey of ethyl (E)-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate?
The InChIKey is RRQSVUYOOJTNPO-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-21-15(20)7-6-10-18-14(19)11-13(12-16-18)17-8-4-3-5-9-17/h6-7,11-12H,2-5,8-10H2,1H3/b7-6+.
What are the key properties of ethyl (E)-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate?
ethyl (E)-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate has a molecular weight of 291.35 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate is sourced from PubChem (CID 114393911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).