(2S)-2-azaniumyl-3-pyrazol-1-ylpropanoate

C6H9N3O2 — CID 25203312

IUPAC(2S)-2-azaniumyl-3-pyrazol-1-ylpropanoate
SMILES[NH3+][C@@H](Cn1cccn1)C(=O)[O-]
InChIInChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1
InChIKeyPIGOPELHGLPKLL-YFKPBYRVSA-N
MW155.16 g/mol
LogP-2.76
Rot. Bonds3

About (2S)-2-azaniumyl-3-pyrazol-1-ylpropanoate

(2S)-2-azaniumyl-3-pyrazol-1-ylpropanoate (PubChem CID 25203312) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-pyrazol-1-ylpropanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-pyrazol-1-ylpropanoate
PubChem CID25203312
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name(2S)-2-azaniumyl-3-pyrazol-1-ylpropanoate
SMILES[NH3+][C@@H](Cn1cccn1)C(=O)[O-]
InChIInChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1
InChIKeyPIGOPELHGLPKLL-YFKPBYRVSA-N
XLogP-2.76
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-2.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-pyrazol-1-ylpropanoate?
The IUPAC name of (2S)-2-azaniumyl-3-pyrazol-1-ylpropanoate (CID 25203312) is (2S)-2-azaniumyl-3-pyrazol-1-ylpropanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-pyrazol-1-ylpropanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-pyrazol-1-ylpropanoate is [NH3+][C@@H](Cn1cccn1)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-pyrazol-1-ylpropanoate?
The InChIKey is PIGOPELHGLPKLL-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-pyrazol-1-ylpropanoate?
(2S)-2-azaniumyl-3-pyrazol-1-ylpropanoate has a molecular weight of 155.16 g/mol, XLogP of -2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-pyrazol-1-ylpropanoate is sourced from PubChem (CID 25203312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).