3-methyl-2-(2-pyrazol-1-ylpropanoylamino)pentanoic acid

C12H19N3O3 — CID 43211129

IUPAC3-methyl-2-(2-pyrazol-1-ylpropanoylamino)pentanoic acid
SMILESCCC(C)C(NC(=O)C(C)n1cccn1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-4-8(2)10(12(17)18)14-11(16)9(3)15-7-5-6-13-15/h5-10H,4H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyJJKOEMJMNMVFBG-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.06
Rot. Bonds6

About 3-methyl-2-(2-pyrazol-1-ylpropanoylamino)pentanoic acid

3-methyl-2-(2-pyrazol-1-ylpropanoylamino)pentanoic acid (PubChem CID 43211129) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-methyl-2-(2-pyrazol-1-ylpropanoylamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-pyrazol-1-ylpropanoylamino)pentanoic acid
PubChem CID43211129
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-methyl-2-(2-pyrazol-1-ylpropanoylamino)pentanoic acid
SMILESCCC(C)C(NC(=O)C(C)n1cccn1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-4-8(2)10(12(17)18)14-11(16)9(3)15-7-5-6-13-15/h5-10H,4H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyJJKOEMJMNMVFBG-UHFFFAOYSA-N
XLogP1.06
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-pyrazol-1-ylpropanoylamino)pentanoic acid?
The IUPAC name of 3-methyl-2-(2-pyrazol-1-ylpropanoylamino)pentanoic acid (CID 43211129) is 3-methyl-2-(2-pyrazol-1-ylpropanoylamino)pentanoic acid.
What is the SMILES notation for 3-methyl-2-(2-pyrazol-1-ylpropanoylamino)pentanoic acid?
The canonical SMILES for 3-methyl-2-(2-pyrazol-1-ylpropanoylamino)pentanoic acid is CCC(C)C(NC(=O)C(C)n1cccn1)C(=O)O.
What is the InChIKey of 3-methyl-2-(2-pyrazol-1-ylpropanoylamino)pentanoic acid?
The InChIKey is JJKOEMJMNMVFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-8(2)10(12(17)18)14-11(16)9(3)15-7-5-6-13-15/h5-10H,4H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 3-methyl-2-(2-pyrazol-1-ylpropanoylamino)pentanoic acid?
3-methyl-2-(2-pyrazol-1-ylpropanoylamino)pentanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-pyrazol-1-ylpropanoylamino)pentanoic acid is sourced from PubChem (CID 43211129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).