2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-ethylbutanoic acid

C13H21N3O3 — CID 79807385

IUPAC2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)Cn1nc(C)cc1C)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-5-13(6-2,12(18)19)14-11(17)8-16-10(4)7-9(3)15-16/h7H,5-6,8H2,1-4H3,(H,14,17)(H,18,19)
InChIKeyYEGYCJYWKNDRNV-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.26
Rot. Bonds6

About 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-ethylbutanoic acid

2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-ethylbutanoic acid (PubChem CID 79807385) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-ethylbutanoic acid
PubChem CID79807385
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)Cn1nc(C)cc1C)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-5-13(6-2,12(18)19)14-11(17)8-16-10(4)7-9(3)15-16/h7H,5-6,8H2,1-4H3,(H,14,17)(H,18,19)
InChIKeyYEGYCJYWKNDRNV-UHFFFAOYSA-N
XLogP1.26
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid
CID 65261540
2-(3,5-dimethylpyrazol-1-yl)-N-(2-methylbut-3-yn-2-yl)acetamide
CID 63999923
2-(3,5-dimethylpyrazol-1-yl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 43648249
2-(3,5-dimethylpyrazol-1-yl)-N-(4-hydroxy-2-methylbutan-2-yl)acetamide
CID 113356416
2-(3,5-dimethylpyrazol-1-yl)-N-(3-hydroxy-2-methylbutan-2-yl)acetamide
CID 113346964
3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2,2-dimethylpropanoic acid
CID 81368159
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]butanoic acid
CID 43648238
2-(3,5-dimethylpyrazol-1-yl)-N-propan-2-ylacetamide
CID 19525814
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]propanoic acid
CID 43648205
2-(3,5-dimethylpyrazol-1-yl)-N-(2-hydroxyethyl)acetamide
CID 573590
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 43648215
2-(3,5-dimethylpyrazol-1-yl)-N-[2-(methylamino)ethyl]acetamide
CID 62659650

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-ethylbutanoic acid (CID 79807385) is 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)Cn1nc(C)cc1C)C(=O)O.
What is the InChIKey of 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-ethylbutanoic acid?
The InChIKey is YEGYCJYWKNDRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-5-13(6-2,12(18)19)14-11(17)8-16-10(4)7-9(3)15-16/h7H,5-6,8H2,1-4H3,(H,14,17)(H,18,19).
What are the key properties of 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-ethylbutanoic acid?
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-ethylbutanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-ethylbutanoic acid is sourced from PubChem (CID 79807385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).