4-(4-imino-3-methyl-5-oxopyrazol-1-yl)butanoic acid

C8H11N3O3 — CID 89361041

IUPAC4-(4-imino-3-methyl-5-oxopyrazol-1-yl)butanoic acid
SMILES[H]/N=C1/C(=O)N(CCCC(=O)O)N=C1C
InChIInChI=1S/C8H11N3O3/c1-5-7(9)8(14)11(10-5)4-2-3-6(12)13/h9H,2-4H2,1H3,(H,12,13)/b9-7+
InChIKeyFPCYCULERLNBRH-VQHVLOKHSA-N
MW197.19 g/mol
LogP0.09
Rot. Bonds4

About 4-(4-imino-3-methyl-5-oxopyrazol-1-yl)butanoic acid

4-(4-imino-3-methyl-5-oxopyrazol-1-yl)butanoic acid (PubChem CID 89361041) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 4-(4-imino-3-methyl-5-oxopyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-imino-3-methyl-5-oxopyrazol-1-yl)butanoic acid
PubChem CID89361041
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name4-(4-imino-3-methyl-5-oxopyrazol-1-yl)butanoic acid
SMILES[H]/N=C1/C(=O)N(CCCC(=O)O)N=C1C
InChIInChI=1S/C8H11N3O3/c1-5-7(9)8(14)11(10-5)4-2-3-6(12)13/h9H,2-4H2,1H3,(H,12,13)/b9-7+
InChIKeyFPCYCULERLNBRH-VQHVLOKHSA-N
XLogP0.09
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-imino-3-methyl-5-oxopyrazol-1-yl)butanoic acid?
The IUPAC name of 4-(4-imino-3-methyl-5-oxopyrazol-1-yl)butanoic acid (CID 89361041) is 4-(4-imino-3-methyl-5-oxopyrazol-1-yl)butanoic acid.
What is the SMILES notation for 4-(4-imino-3-methyl-5-oxopyrazol-1-yl)butanoic acid?
The canonical SMILES for 4-(4-imino-3-methyl-5-oxopyrazol-1-yl)butanoic acid is [H]/N=C1/C(=O)N(CCCC(=O)O)N=C1C.
What is the InChIKey of 4-(4-imino-3-methyl-5-oxopyrazol-1-yl)butanoic acid?
The InChIKey is FPCYCULERLNBRH-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-5-7(9)8(14)11(10-5)4-2-3-6(12)13/h9H,2-4H2,1H3,(H,12,13)/b9-7+.
What are the key properties of 4-(4-imino-3-methyl-5-oxopyrazol-1-yl)butanoic acid?
4-(4-imino-3-methyl-5-oxopyrazol-1-yl)butanoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-imino-3-methyl-5-oxopyrazol-1-yl)butanoic acid is sourced from PubChem (CID 89361041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).