(2S)-2-ammonio-3-(1H-pyrazol-1-yl)propanoate
PubChem CID: 25203312
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| Compound Synonyms | CHEBI:57747, 3-(pyrazol-1-yl)-L-alanine zwitterion, (2S)-2-ammonio-3-(1H-pyrazol-1-yl)propanoate, (2S)-2-azaniumyl-3-(1H-pyrazol-1-yl)propanoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | [O-]C=O)[C@H]Cncccn5))))))[NH3+] |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CNNC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 145.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-azaniumyl-3-pyrazol-1-ylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H9N3O2 |
| Scaffold Graph Node Bond Level | c1cn[nH]c1 |
| Inchi Key | PIGOPELHGLPKLL-YFKPBYRVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | β-(pyrazol-1-yl)-l-alanine |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)[O-], C[NH3+], cnn(c)C |
| Compound Name | (2S)-2-ammonio-3-(1H-pyrazol-1-yl)propanoate |
| Exact Mass | 155.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 155.069 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 155.15 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | 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 |
| Smiles | C1=CN(N=C1)C[C@@H](C(=O)[O-])[NH3+] |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Citrullus Lanatus (Plant) Rel Props:Reference:ISBN:9788172361792