4-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid

C14H19N3O4 — CID 104920904

IUPAC4-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
SMILESCOC1CCN(c2cnn(CC(C)=CC(=O)O)c(=O)c2)C1
InChIInChI=1S/C14H19N3O4/c1-10(5-14(19)20)8-17-13(18)6-11(7-15-17)16-4-3-12(9-16)21-2/h5-7,12H,3-4,8-9H2,1-2H3,(H,19,20)
InChIKeyCRHICLIPIAFZGH-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.50
Rot. Bonds5

About 4-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid

4-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid (PubChem CID 104920904) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
PubChem CID104920904
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name4-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
SMILESCOC1CCN(c2cnn(CC(C)=CC(=O)O)c(=O)c2)C1
InChIInChI=1S/C14H19N3O4/c1-10(5-14(19)20)8-17-13(18)6-11(7-15-17)16-4-3-12(9-16)21-2/h5-7,12H,3-4,8-9H2,1-2H3,(H,19,20)
InChIKeyCRHICLIPIAFZGH-UHFFFAOYSA-N
XLogP0.50
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Fluoro-2-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetic acid
CID 113579366
Ethyl 2-fluoro-2-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetate
CID 114394178
3-Methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920868
3-Methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 104920878
4-[4-[2-Methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
CID 104920890
2-(2-Hydroxy-3-methoxypropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 104920963
2-[(2R)-2-hydroxypropyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 104920982
2-[(2S)-2-hydroxypropyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 104920983
Propan-2-yl 2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)acetate
CID 113579304
2-(2-Hydroxyethyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 113579623
2-(2-Hydroxypropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 113579624
2-(3-Hydroxypropyl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 113579625

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid (CID 104920904) is 4-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid is COC1CCN(c2cnn(CC(C)=CC(=O)O)c(=O)c2)C1.
What is the InChIKey of 4-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid?
The InChIKey is CRHICLIPIAFZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-10(5-14(19)20)8-17-13(18)6-11(7-15-17)16-4-3-12(9-16)21-2/h5-7,12H,3-4,8-9H2,1-2H3,(H,19,20).
What are the key properties of 4-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid?
4-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid is sourced from PubChem (CID 104920904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).