4-amino-2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid

C8H13N3O3 — CID 83847905

IUPAC4-amino-2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid
SMILESCn1[nH]c(=O)cc1C(CCN)C(=O)O
InChIInChI=1S/C8H13N3O3/c1-11-6(4-7(12)10-11)5(2-3-9)8(13)14/h4-5H,2-3,9H2,1H3,(H,10,12)(H,13,14)
InChIKeyVSKUHBXGZYTJJF-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.77
Rot. Bonds4

About 4-amino-2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid

4-amino-2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid (PubChem CID 83847905) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-amino-2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid
PubChem CID83847905
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name4-amino-2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid
SMILESCn1[nH]c(=O)cc1C(CCN)C(=O)O
InChIInChI=1S/C8H13N3O3/c1-11-6(4-7(12)10-11)5(2-3-9)8(13)14/h4-5H,2-3,9H2,1H3,(H,10,12)(H,13,14)
InChIKeyVSKUHBXGZYTJJF-UHFFFAOYSA-N
XLogP-0.77
TPSA101.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid?
The IUPAC name of 4-amino-2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid (CID 83847905) is 4-amino-2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid.
What is the SMILES notation for 4-amino-2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid?
The canonical SMILES for 4-amino-2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid is Cn1[nH]c(=O)cc1C(CCN)C(=O)O.
What is the InChIKey of 4-amino-2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid?
The InChIKey is VSKUHBXGZYTJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-11-6(4-7(12)10-11)5(2-3-9)8(13)14/h4-5H,2-3,9H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 4-amino-2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid?
4-amino-2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid has a molecular weight of 199.21 g/mol, XLogP of -0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid is sourced from PubChem (CID 83847905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).