2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid

C11H17N3O3 — CID 103498022

IUPAC2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NCc1cnn(C)c1
InChIInChI=1S/C11H17N3O3/c1-7(8(2)11(16)17)10(15)12-4-9-5-13-14(3)6-9/h5-8H,4H2,1-3H3,(H,12,15)(H,16,17)
InChIKeyIUWQZOCOOZVRAW-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.39
Rot. Bonds5

About 2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid

2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid (PubChem CID 103498022) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
PubChem CID103498022
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NCc1cnn(C)c1
InChIInChI=1S/C11H17N3O3/c1-7(8(2)11(16)17)10(15)12-4-9-5-13-14(3)6-9/h5-8H,4H2,1-3H3,(H,12,15)(H,16,17)
InChIKeyIUWQZOCOOZVRAW-UHFFFAOYSA-N
XLogP0.39
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide
CID 104903310
3-amino-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
CID 64895759
[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamic acid
CID 170170313
2-amino-N-[(1-methylpyrazol-4-yl)methyl]butanamide
CID 61349106
(2S)-2-amino-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;hydrochloride
CID 119750202
2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid
CID 82820912
2-[(1-methylpyrazol-4-yl)methylsulfamoyl]propanoic acid
CID 61457890
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylacetamide
CID 61348902
2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]propanoic acid
CID 61350630
2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
CID 61349459
(2S)-2-[benzyl(methyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 95772431
2-[[(1-methylpyrazol-4-yl)methylcarbamoylamino]methyl]butanoic acid
CID 65221879

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid (CID 103498022) is 2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)NCc1cnn(C)c1.
What is the InChIKey of 2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid?
The InChIKey is IUWQZOCOOZVRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-7(8(2)11(16)17)10(15)12-4-9-5-13-14(3)6-9/h5-8H,4H2,1-3H3,(H,12,15)(H,16,17).
What are the key properties of 2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid?
2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 103498022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).