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

C13H21N3O3 — CID 119223550

IUPAC2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
SMILESCCC(NC(=O)C(C)c1c(C)nn(C)c1C)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-6-10(13(18)19)14-12(17)7(2)11-8(3)15-16(5)9(11)4/h7,10H,6H2,1-5H3,(H,14,17)(H,18,19)
InChIKeyVHYKUOVXJOVIKP-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.12
Rot. Bonds5

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

2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid (PubChem CID 119223550) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
PubChem CID119223550
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
SMILESCCC(NC(=O)C(C)c1c(C)nn(C)c1C)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-6-10(13(18)19)14-12(17)7(2)11-8(3)15-16(5)9(11)4/h7,10H,6H2,1-5H3,(H,14,17)(H,18,19)
InChIKeyVHYKUOVXJOVIKP-UHFFFAOYSA-N
XLogP1.12
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.12
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)propanoylamino]butanoic acid?
The IUPAC name of 2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid (CID 119223550) is 2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid?
The canonical SMILES for 2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid is CCC(NC(=O)C(C)c1c(C)nn(C)c1C)C(=O)O.
What is the InChIKey of 2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid?
The InChIKey is VHYKUOVXJOVIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-6-10(13(18)19)14-12(17)7(2)11-8(3)15-16(5)9(11)4/h7,10H,6H2,1-5H3,(H,14,17)(H,18,19).
What are the key properties of 2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid?
2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.12, 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)propanoylamino]butanoic acid is sourced from PubChem (CID 119223550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).