[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl (Z)-3-aminobut-2-enoate

C15H17N3O3 — CID 70049071

IUPAC[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl (Z)-3-aminobut-2-enoate
SMILESC/C(N)=C/C(=O)OCc1ccc(C2=NNC(=O)CC2)cc1
InChIInChI=1S/C15H17N3O3/c1-10(16)8-15(20)21-9-11-2-4-12(5-3-11)13-6-7-14(19)18-17-13/h2-5,8H,6-7,9,16H2,1H3,(H,18,19)/b10-8-
InChIKeyLKNYOZPDZAMWLG-NTMALXAHSA-N
MW287.32 g/mol
LogP1.21
Rot. Bonds4

About [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl (Z)-3-aminobut-2-enoate

[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl (Z)-3-aminobut-2-enoate (PubChem CID 70049071) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl (Z)-3-aminobut-2-enoate.

Molecular Properties

Compound Name[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl (Z)-3-aminobut-2-enoate
PubChem CID70049071
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl (Z)-3-aminobut-2-enoate
SMILESC/C(N)=C/C(=O)OCc1ccc(C2=NNC(=O)CC2)cc1
InChIInChI=1S/C15H17N3O3/c1-10(16)8-15(20)21-9-11-2-4-12(5-3-11)13-6-7-14(19)18-17-13/h2-5,8H,6-7,9,16H2,1H3,(H,18,19)/b10-8-
InChIKeyLKNYOZPDZAMWLG-NTMALXAHSA-N
XLogP1.21
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl (Z)-3-aminobut-2-enoate?
The IUPAC name of [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl (Z)-3-aminobut-2-enoate (CID 70049071) is [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl (Z)-3-aminobut-2-enoate.
What is the SMILES notation for [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl (Z)-3-aminobut-2-enoate?
The canonical SMILES for [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl (Z)-3-aminobut-2-enoate is C/C(N)=C/C(=O)OCc1ccc(C2=NNC(=O)CC2)cc1.
What is the InChIKey of [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl (Z)-3-aminobut-2-enoate?
The InChIKey is LKNYOZPDZAMWLG-NTMALXAHSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10(16)8-15(20)21-9-11-2-4-12(5-3-11)13-6-7-14(19)18-17-13/h2-5,8H,6-7,9,16H2,1H3,(H,18,19)/b10-8-.
What are the key properties of [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl (Z)-3-aminobut-2-enoate?
[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl (Z)-3-aminobut-2-enoate has a molecular weight of 287.32 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl (Z)-3-aminobut-2-enoate is sourced from PubChem (CID 70049071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).