4-amino-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid

C7H11N3O3 — CID 83846952

IUPAC4-amino-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
SMILESNCCC(C(=O)O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C7H11N3O3/c8-2-1-4(7(12)13)5-3-6(11)10-9-5/h3-4H,1-2,8H2,(H,12,13)(H2,9,10,11)
InChIKeyMTXRXEPSVOYAHS-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.78
Rot. Bonds4

About 4-amino-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid

4-amino-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid (PubChem CID 83846952) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is 4-amino-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
PubChem CID83846952
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name4-amino-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
SMILESNCCC(C(=O)O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C7H11N3O3/c8-2-1-4(7(12)13)5-3-6(11)10-9-5/h3-4H,1-2,8H2,(H,12,13)(H2,9,10,11)
InChIKeyMTXRXEPSVOYAHS-UHFFFAOYSA-N
XLogP-0.78
TPSA111.97 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The IUPAC name of 4-amino-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid (CID 83846952) is 4-amino-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid.
What is the SMILES notation for 4-amino-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The canonical SMILES for 4-amino-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid is NCCC(C(=O)O)c1cc(=O)[nH][nH]1.
What is the InChIKey of 4-amino-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The InChIKey is MTXRXEPSVOYAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c8-2-1-4(7(12)13)5-3-6(11)10-9-5/h3-4H,1-2,8H2,(H,12,13)(H2,9,10,11).
What are the key properties of 4-amino-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
4-amino-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid has a molecular weight of 185.18 g/mol, XLogP of -0.78, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid is sourced from PubChem (CID 83846952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).