1-[2,3-dihydroxy-4-(5-methylidene-2-oxopyrazol-2-ium-1-yl)butyl]-5-methylidenepyrrol-2-one

C13H16N3O4+ — CID 123759479

IUPAC1-[2,3-dihydroxy-4-(5-methylidene-2-oxopyrazol-2-ium-1-yl)butyl]-5-methylidenepyrrol-2-one
SMILESC=C1C=CC(=O)N1CC(O)C(O)CN1C(=C)C=C[N+]1=O
InChIInChI=1S/C13H16N3O4/c1-9-3-4-13(19)14(9)7-11(17)12(18)8-15-10(2)5-6-16(15)20/h3-6,11-12,17-18H,1-2,7-8H2/q+1
InChIKeyKGUQEQKAZSWIFS-UHFFFAOYSA-N
MW278.29 g/mol
LogP-0.34
Rot. Bonds5

About 1-[2,3-dihydroxy-4-(5-methylidene-2-oxopyrazol-2-ium-1-yl)butyl]-5-methylidenepyrrol-2-one

1-[2,3-dihydroxy-4-(5-methylidene-2-oxopyrazol-2-ium-1-yl)butyl]-5-methylidenepyrrol-2-one (PubChem CID 123759479) has the molecular formula C13H16N3O4+ and a molecular weight of 278.29 g/mol. Its IUPAC name is 1-[2,3-dihydroxy-4-(5-methylidene-2-oxopyrazol-2-ium-1-yl)butyl]-5-methylidenepyrrol-2-one.

Molecular Properties

Compound Name1-[2,3-dihydroxy-4-(5-methylidene-2-oxopyrazol-2-ium-1-yl)butyl]-5-methylidenepyrrol-2-one
PubChem CID123759479
Molecular FormulaC13H16N3O4+
Molecular Weight278.29 g/mol
Exact Mass278.11
IUPAC Name1-[2,3-dihydroxy-4-(5-methylidene-2-oxopyrazol-2-ium-1-yl)butyl]-5-methylidenepyrrol-2-one
SMILESC=C1C=CC(=O)N1CC(O)C(O)CN1C(=C)C=C[N+]1=O
InChIInChI=1S/C13H16N3O4/c1-9-3-4-13(19)14(9)7-11(17)12(18)8-15-10(2)5-6-16(15)20/h3-6,11-12,17-18H,1-2,7-8H2/q+1
InChIKeyKGUQEQKAZSWIFS-UHFFFAOYSA-N
XLogP-0.34
TPSA84.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3R)-4-(2,5-dioxopyrrol-1-yl)-2,3-dihydroxybutyl]pyrrole-2,5-dione
CID 84820686
1-[(3S)-4-(2,5-dioxopyrrol-1-yl)-2,3-dihydroxybutyl]pyrrole-2,5-dione
CID 139814524
1-(2,2-dimethylpropyl)-5-methylidenepyrrol-2-one
CID 167684364
N-methyl-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide
CID 91000242
1-(3-aminopropyl)-5-methylidenepyrrol-2-one
CID 145076519
1-(4-aminopent-4-enyl)-5-methylidenepyrrol-2-one
CID 144635972
2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-methylidene-5-oxopyrrol-1-yl)butan-2-yl]oxyacetic acid
CID 146416064
methyl 2-methyl-3-[2-[[2-methyl-3-(2-methylidene-5-oxopyrrol-1-yl)propanoyl]amino]ethoxy]propanoate
CID 157355378
1-[4-(2,5-dimethylidenepyrrol-1-yl)butyl]-5-methylidenepyrrol-2-one
CID 146510260
(2S)-2-[methyl-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoyl]amino]propanoic acid
CID 90250747
1-[2-methyl-5-[1-(2-methylidene-5-oxopyrrol-1-yl)propan-2-yl]cyclohexyl]pyrrole-2,5-dione
CID 145259226
1-(2-cyclopropyl-2-hydroxyethyl)pyrrole-2,5-dione
CID 63296638

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-dihydroxy-4-(5-methylidene-2-oxopyrazol-2-ium-1-yl)butyl]-5-methylidenepyrrol-2-one?
The IUPAC name of 1-[2,3-dihydroxy-4-(5-methylidene-2-oxopyrazol-2-ium-1-yl)butyl]-5-methylidenepyrrol-2-one (CID 123759479) is 1-[2,3-dihydroxy-4-(5-methylidene-2-oxopyrazol-2-ium-1-yl)butyl]-5-methylidenepyrrol-2-one.
What is the SMILES notation for 1-[2,3-dihydroxy-4-(5-methylidene-2-oxopyrazol-2-ium-1-yl)butyl]-5-methylidenepyrrol-2-one?
The canonical SMILES for 1-[2,3-dihydroxy-4-(5-methylidene-2-oxopyrazol-2-ium-1-yl)butyl]-5-methylidenepyrrol-2-one is C=C1C=CC(=O)N1CC(O)C(O)CN1C(=C)C=C[N+]1=O.
What is the InChIKey of 1-[2,3-dihydroxy-4-(5-methylidene-2-oxopyrazol-2-ium-1-yl)butyl]-5-methylidenepyrrol-2-one?
The InChIKey is KGUQEQKAZSWIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N3O4/c1-9-3-4-13(19)14(9)7-11(17)12(18)8-15-10(2)5-6-16(15)20/h3-6,11-12,17-18H,1-2,7-8H2/q+1.
What are the key properties of 1-[2,3-dihydroxy-4-(5-methylidene-2-oxopyrazol-2-ium-1-yl)butyl]-5-methylidenepyrrol-2-one?
1-[2,3-dihydroxy-4-(5-methylidene-2-oxopyrazol-2-ium-1-yl)butyl]-5-methylidenepyrrol-2-one has a molecular weight of 278.29 g/mol, XLogP of -0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-dihydroxy-4-(5-methylidene-2-oxopyrazol-2-ium-1-yl)butyl]-5-methylidenepyrrol-2-one is sourced from PubChem (CID 123759479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).