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

C14H23N3O3 — CID 119199177

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CC(C)n1nc(C)cc1C)C(=O)O
InChIInChI=1S/C14H23N3O3/c1-6-14(5,13(19)20)15-12(18)8-11(4)17-10(3)7-9(2)16-17/h7,11H,6,8H2,1-5H3,(H,15,18)(H,19,20)
InChIKeyNROKGGHVNFAXJQ-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.82
Rot. Bonds6

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

2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-methylbutanoic acid (PubChem CID 119199177) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-methylbutanoic acid
PubChem CID119199177
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CC(C)n1nc(C)cc1C)C(=O)O
InChIInChI=1S/C14H23N3O3/c1-6-14(5,13(19)20)15-12(18)8-11(4)17-10(3)7-9(2)16-17/h7,11H,6,8H2,1-5H3,(H,15,18)(H,19,20)
InChIKeyNROKGGHVNFAXJQ-UHFFFAOYSA-N
XLogP1.82
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-methylbutanoic acid (CID 119199177) is 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)CC(C)n1nc(C)cc1C)C(=O)O.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-methylbutanoic acid?
The InChIKey is NROKGGHVNFAXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-6-14(5,13(19)20)15-12(18)8-11(4)17-10(3)7-9(2)16-17/h7,11H,6,8H2,1-5H3,(H,15,18)(H,19,20).
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-methylbutanoic acid?
2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-methylbutanoic acid has a molecular weight of 281.36 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 119199177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).