2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid

C12H19N3O3 — CID 43469416

IUPAC2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)Cc1c(C)nn(C)c1C)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-5-10(12(17)18)13-11(16)6-9-7(2)14-15(4)8(9)3/h10H,5-6H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyCNNOJTRWZWUQMA-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.56
Rot. Bonds5

About 2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid

2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid (PubChem CID 43469416) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid
PubChem CID43469416
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)Cc1c(C)nn(C)c1C)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-5-10(12(17)18)13-11(16)6-9-7(2)14-15(4)8(9)3/h10H,5-6H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyCNNOJTRWZWUQMA-UHFFFAOYSA-N
XLogP0.56
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 ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid (CID 43469416) is 2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid is CCC(NC(=O)Cc1c(C)nn(C)c1C)C(=O)O.
What is the InChIKey of 2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid?
The InChIKey is CNNOJTRWZWUQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-5-10(12(17)18)13-11(16)6-9-7(2)14-15(4)8(9)3/h10H,5-6H2,1-4H3,(H,13,16)(H,17,18).
What are the key properties of 2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid?
2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 43469416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).