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

C8H13N3O3 — CID 83856953

IUPAC4-amino-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
SMILESCc1c(C(CCN)C(=O)O)[nH][nH]c1=O
InChIInChI=1S/C8H13N3O3/c1-4-6(10-11-7(4)12)5(2-3-9)8(13)14/h5H,2-3,9H2,1H3,(H,13,14)(H2,10,11,12)
InChIKeyBTZHITZMUAIKKL-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.47
Rot. Bonds4

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

4-amino-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid (PubChem CID 83856953) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-amino-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
PubChem CID83856953
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name4-amino-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
SMILESCc1c(C(CCN)C(=O)O)[nH][nH]c1=O
InChIInChI=1S/C8H13N3O3/c1-4-6(10-11-7(4)12)5(2-3-9)8(13)14/h5H,2-3,9H2,1H3,(H,13,14)(H2,10,11,12)
InChIKeyBTZHITZMUAIKKL-UHFFFAOYSA-N
XLogP-0.47
TPSA111.97 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-Oxo-1,2-dihydropyrazol-3-yl)butanoic acid
CID 66769139
3-Methyl-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
CID 82406778
3-(4-Methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
CID 82412564
2-Amino-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid
CID 82653287
2-(3-Cyclopropyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid
CID 83817103
4-Amino-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
CID 83846952
4-amino-2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid
CID 83847905
4-amino-2-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
CID 83847906
2-(4-Methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
CID 83856943
1-(4-Methyl-5-oxo-1,2-dihydropyrazol-3-yl)cyclopropane-1-carboxylic acid
CID 83856946
3-Methyl-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
CID 83856950
3-(4-Methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
CID 83856970

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The IUPAC name of 4-amino-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid (CID 83856953) is 4-amino-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid.
What is the SMILES notation for 4-amino-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The canonical SMILES for 4-amino-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid is Cc1c(C(CCN)C(=O)O)[nH][nH]c1=O.
What is the InChIKey of 4-amino-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The InChIKey is BTZHITZMUAIKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-4-6(10-11-7(4)12)5(2-3-9)8(13)14/h5H,2-3,9H2,1H3,(H,13,14)(H2,10,11,12).
What are the key properties of 4-amino-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
4-amino-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid has a molecular weight of 199.21 g/mol, XLogP of -0.47, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid is sourced from PubChem (CID 83856953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).