Summary

IMPPAT Phytochemical identifier: IMPHY013357

Phytochemical name: (2S)-2-ammonio-3-(1H-pyrazol-1-yl)propanoate

Synonymous chemical names:
β-(pyrazol-1-yl)-l-alanine

External chemical identifiers:
CID:25203312, ChEBI:57747, ZINC:ZINC000000895518, SureChEMBL:SCHEMBL503649, MolPort-002-499-440

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Chemical structure information

SMILES:
[O-]C(=O)[C@H](Cn1cccn1)[NH3+]

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

InChIKey:
PIGOPELHGLPKLL-YFKPBYRVSA-N

DeepSMILES:
[O-]C=O)[C@H]Cncccn5))))))[NH3+]

Functional groups:
CC(=O)[O-], C[NH3+], cnn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cn[nH]c1

Scaffold Graph/Node level:
C1CNNC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: -2.229

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Chemical structure download