3-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid

C13H17N3O3 — CID 104920868

IUPAC3-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1ncc(N2CCCC2)cc1=O
InChIInChI=1S/C13H17N3O3/c1-10(6-13(18)19)9-16-12(17)7-11(8-14-16)15-4-2-3-5-15/h6-8H,2-5,9H2,1H3,(H,18,19)
InChIKeyOHNORWYGJZEXOP-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.87
Rot. Bonds4

About 3-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid

3-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid (PubChem CID 104920868) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid
PubChem CID104920868
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name3-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1ncc(N2CCCC2)cc1=O
InChIInChI=1S/C13H17N3O3/c1-10(6-13(18)19)9-16-12(17)7-11(8-14-16)15-4-2-3-5-15/h6-8H,2-5,9H2,1H3,(H,18,19)
InChIKeyOHNORWYGJZEXOP-UHFFFAOYSA-N
XLogP0.87
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.87
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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Related Compounds

2-Ethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920867
Methyl 2-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate
CID 104920870
4-[4-(Dimethylamino)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
CID 104920873
3-Methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920885
2-Methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920887
3-Methyl-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid
CID 104920888
4-[4-[2-Methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
CID 104920890
4-[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
CID 104920891
3-Methyl-4-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid
CID 104920896
3-Methyl-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid
CID 104920903
4-[4-(3-Methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
CID 104920904
2-[(6-Oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]prop-2-enoic acid
CID 113579309

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid (CID 104920868) is 3-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid is CC(=CC(=O)O)Cn1ncc(N2CCCC2)cc1=O.
What is the InChIKey of 3-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid?
The InChIKey is OHNORWYGJZEXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-10(6-13(18)19)9-16-12(17)7-11(8-14-16)15-4-2-3-5-15/h6-8H,2-5,9H2,1H3,(H,18,19).
What are the key properties of 3-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid?
3-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid has a molecular weight of 263.30 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid is sourced from PubChem (CID 104920868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).