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

C12H19N3O3 — CID 43648199

IUPAC2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCc1cc(C)n(CC(=O)NC(C(=O)O)C(C)C)n1
InChIInChI=1S/C12H19N3O3/c1-7(2)11(12(17)18)13-10(16)6-15-9(4)5-8(3)14-15/h5,7,11H,6H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyZSDKKLIWIDMBEF-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.73
Rot. Bonds5

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

2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 43648199) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylbutanoic acid
PubChem CID43648199
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCc1cc(C)n(CC(=O)NC(C(=O)O)C(C)C)n1
InChIInChI=1S/C12H19N3O3/c1-7(2)11(12(17)18)13-10(16)6-15-9(4)5-8(3)14-15/h5,7,11H,6H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyZSDKKLIWIDMBEF-UHFFFAOYSA-N
XLogP0.73
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 79011206
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]propanoic acid
CID 43648205
2-(3,5-dimethylpyrazol-1-yl)-N-propan-2-ylacetamide
CID 19525814
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 43648215
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]butanoic acid
CID 43648238
2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-3-methylbutanoic acid
CID 119169990
(2S)-2-[[2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695239
2-(3,5-dimethylpyrazol-1-yl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide
CID 7447508
1-[1-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 46643358
2-(3,5-dimethylpyrazol-1-yl)-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65037208
N-(2-aminopropyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 63733136
[(2S,3S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 7613436

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylbutanoic acid (CID 43648199) is 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylbutanoic acid is Cc1cc(C)n(CC(=O)NC(C(=O)O)C(C)C)n1.
What is the InChIKey of 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is ZSDKKLIWIDMBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-7(2)11(12(17)18)13-10(16)6-15-9(4)5-8(3)14-15/h5,7,11H,6H2,1-4H3,(H,13,16)(H,17,18).
What are the key properties of 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylbutanoic acid?
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.73, 5 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]-3-methylbutanoic acid is sourced from PubChem (CID 43648199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).