2-[[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid

C14H19N3O3 — CID 114394078

IUPAC2-[[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid
SMILESC=C(Cn1ncc(N2CCC(C)CC2)cc1=O)C(=O)O
InChIInChI=1S/C14H19N3O3/c1-10-3-5-16(6-4-10)12-7-13(18)17(15-8-12)9-11(2)14(19)20/h7-8,10H,2-6,9H2,1H3,(H,19,20)
InChIKeyHIYJUKKPKDECEG-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.12
Rot. Bonds4

About 2-[[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid

2-[[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid (PubChem CID 114394078) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid
PubChem CID114394078
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-[[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid
SMILESC=C(Cn1ncc(N2CCC(C)CC2)cc1=O)C(=O)O
InChIInChI=1S/C14H19N3O3/c1-10-3-5-16(6-4-10)12-7-13(18)17(15-8-12)9-11(2)14(19)20/h7-8,10H,2-6,9H2,1H3,(H,19,20)
InChIKeyHIYJUKKPKDECEG-UHFFFAOYSA-N
XLogP1.12
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
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 2-[[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid (CID 114394078) is 2-[[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid is C=C(Cn1ncc(N2CCC(C)CC2)cc1=O)C(=O)O.
What is the InChIKey of 2-[[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid?
The InChIKey is HIYJUKKPKDECEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10-3-5-16(6-4-10)12-7-13(18)17(15-8-12)9-11(2)14(19)20/h7-8,10H,2-6,9H2,1H3,(H,19,20).
What are the key properties of 2-[[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid?
2-[[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 114394078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).