4-(5-amino-3-tert-butylpyrazol-1-yl)-4-oxobutanoic acid

C11H17N3O3 — CID 110471047

IUPAC4-(5-amino-3-tert-butylpyrazol-1-yl)-4-oxobutanoic acid
SMILESCC(C)(C)c1cc(N)n(C(=O)CCC(=O)O)n1
InChIInChI=1S/C11H17N3O3/c1-11(2,3)7-6-8(12)14(13-7)9(15)4-5-10(16)17/h6H,4-5,12H2,1-3H3,(H,16,17)
InChIKeyBIJOCYCEURXQTD-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.27
Rot. Bonds3

About 4-(5-amino-3-tert-butylpyrazol-1-yl)-4-oxobutanoic acid

4-(5-amino-3-tert-butylpyrazol-1-yl)-4-oxobutanoic acid (PubChem CID 110471047) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-(5-amino-3-tert-butylpyrazol-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-amino-3-tert-butylpyrazol-1-yl)-4-oxobutanoic acid
PubChem CID110471047
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name4-(5-amino-3-tert-butylpyrazol-1-yl)-4-oxobutanoic acid
SMILESCC(C)(C)c1cc(N)n(C(=O)CCC(=O)O)n1
InChIInChI=1S/C11H17N3O3/c1-11(2,3)7-6-8(12)14(13-7)9(15)4-5-10(16)17/h6H,4-5,12H2,1-3H3,(H,16,17)
InChIKeyBIJOCYCEURXQTD-UHFFFAOYSA-N
XLogP1.27
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-3-tert-butylpyrazol-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(5-amino-3-tert-butylpyrazol-1-yl)-4-oxobutanoic acid (CID 110471047) is 4-(5-amino-3-tert-butylpyrazol-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-amino-3-tert-butylpyrazol-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(5-amino-3-tert-butylpyrazol-1-yl)-4-oxobutanoic acid is CC(C)(C)c1cc(N)n(C(=O)CCC(=O)O)n1.
What is the InChIKey of 4-(5-amino-3-tert-butylpyrazol-1-yl)-4-oxobutanoic acid?
The InChIKey is BIJOCYCEURXQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-11(2,3)7-6-8(12)14(13-7)9(15)4-5-10(16)17/h6H,4-5,12H2,1-3H3,(H,16,17).
What are the key properties of 4-(5-amino-3-tert-butylpyrazol-1-yl)-4-oxobutanoic acid?
4-(5-amino-3-tert-butylpyrazol-1-yl)-4-oxobutanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-3-tert-butylpyrazol-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 110471047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).