4-oxo-4-[(2-pentan-3-ylpyrazol-3-yl)amino]butanoic acid

C12H19N3O3 — CID 134703129

IUPAC4-oxo-4-[(2-pentan-3-ylpyrazol-3-yl)amino]butanoic acid
SMILESCCC(CC)n1nccc1NC(=O)CCC(=O)O
InChIInChI=1S/C12H19N3O3/c1-3-9(4-2)15-10(7-8-13-15)14-11(16)5-6-12(17)18/h7-9H,3-6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyVAHQLYYZWSZUSB-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.05
Rot. Bonds7

About 4-oxo-4-[(2-pentan-3-ylpyrazol-3-yl)amino]butanoic acid

4-oxo-4-[(2-pentan-3-ylpyrazol-3-yl)amino]butanoic acid (PubChem CID 134703129) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-oxo-4-[(2-pentan-3-ylpyrazol-3-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[(2-pentan-3-ylpyrazol-3-yl)amino]butanoic acid
PubChem CID134703129
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-oxo-4-[(2-pentan-3-ylpyrazol-3-yl)amino]butanoic acid
SMILESCCC(CC)n1nccc1NC(=O)CCC(=O)O
InChIInChI=1S/C12H19N3O3/c1-3-9(4-2)15-10(7-8-13-15)14-11(16)5-6-12(17)18/h7-9H,3-6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyVAHQLYYZWSZUSB-UHFFFAOYSA-N
XLogP2.05
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(2-pentan-3-ylpyrazol-3-yl)amino]butanoic acid?
The IUPAC name of 4-oxo-4-[(2-pentan-3-ylpyrazol-3-yl)amino]butanoic acid (CID 134703129) is 4-oxo-4-[(2-pentan-3-ylpyrazol-3-yl)amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[(2-pentan-3-ylpyrazol-3-yl)amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[(2-pentan-3-ylpyrazol-3-yl)amino]butanoic acid is CCC(CC)n1nccc1NC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-[(2-pentan-3-ylpyrazol-3-yl)amino]butanoic acid?
The InChIKey is VAHQLYYZWSZUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-9(4-2)15-10(7-8-13-15)14-11(16)5-6-12(17)18/h7-9H,3-6H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 4-oxo-4-[(2-pentan-3-ylpyrazol-3-yl)amino]butanoic acid?
4-oxo-4-[(2-pentan-3-ylpyrazol-3-yl)amino]butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(2-pentan-3-ylpyrazol-3-yl)amino]butanoic acid is sourced from PubChem (CID 134703129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).