3-[(2-methylpyrazole-3-carbonyl)-propan-2-ylamino]propanoic acid

C11H17N3O3 — CID 54926839

IUPAC3-[(2-methylpyrazole-3-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1ccnn1C
InChIInChI=1S/C11H17N3O3/c1-8(2)14(7-5-10(15)16)11(17)9-4-6-12-13(9)3/h4,6,8H,5,7H2,1-3H3,(H,15,16)
InChIKeyAPBHPCIKPXVSEV-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.75
Rot. Bonds5

About 3-[(2-methylpyrazole-3-carbonyl)-propan-2-ylamino]propanoic acid

3-[(2-methylpyrazole-3-carbonyl)-propan-2-ylamino]propanoic acid (PubChem CID 54926839) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[(2-methylpyrazole-3-carbonyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methylpyrazole-3-carbonyl)-propan-2-ylamino]propanoic acid
PubChem CID54926839
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name3-[(2-methylpyrazole-3-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1ccnn1C
InChIInChI=1S/C11H17N3O3/c1-8(2)14(7-5-10(15)16)11(17)9-4-6-12-13(9)3/h4,6,8H,5,7H2,1-3H3,(H,15,16)
InChIKeyAPBHPCIKPXVSEV-UHFFFAOYSA-N
XLogP0.75
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpyrazole-3-carbonyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2-methylpyrazole-3-carbonyl)-propan-2-ylamino]propanoic acid (CID 54926839) is 3-[(2-methylpyrazole-3-carbonyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2-methylpyrazole-3-carbonyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2-methylpyrazole-3-carbonyl)-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)c1ccnn1C.
What is the InChIKey of 3-[(2-methylpyrazole-3-carbonyl)-propan-2-ylamino]propanoic acid?
The InChIKey is APBHPCIKPXVSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-8(2)14(7-5-10(15)16)11(17)9-4-6-12-13(9)3/h4,6,8H,5,7H2,1-3H3,(H,15,16).
What are the key properties of 3-[(2-methylpyrazole-3-carbonyl)-propan-2-ylamino]propanoic acid?
3-[(2-methylpyrazole-3-carbonyl)-propan-2-ylamino]propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpyrazole-3-carbonyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 54926839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).