1N4

(2R)-amino(1-hydroxy-4-propyl-1H-pyrazol-5-yl)ethanoic acid

Created:2013-04-03
Last modified:  2013-05-29

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Chemical Details

Formal Charge0
Atom Count27
Chiral Atom Count1
Bond Count27
Aromatic Bond Count5
2D diagram of 1N4

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Chemical Component Summary

Name(2R)-amino(1-hydroxy-4-propyl-1H-pyrazol-5-yl)ethanoic acid
Systematic Name (OpenEye OEToolkits)(2R)-2-azanyl-2-(2-oxidanyl-4-propyl-pyrazol-3-yl)ethanoic acid
FormulaC8 H13 N3 O3
Molecular Weight199.207
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(c1c(cnn1O)CCC)N
SMILESCACTVS3.370CCCc1cnn(O)c1[CH](N)C(O)=O
SMILESOpenEye OEToolkits1.7.6CCCc1cnn(c1C(C(=O)O)N)O
Canonical SMILESCACTVS3.370 CCCc1cnn(O)c1[C@@H](N)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CCCc1cnn(c1[C@H](C(=O)O)N)O
InChIInChI1.03 InChI=1S/C8H13N3O3/c1-2-3-5-4-10-11(14)7(5)6(9)8(12)13/h4,6,14H,2-3,9H2,1H3,(H,12,13)/t6-/m1/s1
InChIKeyInChI1.03 SSPXLOGHCJIQFQ-ZCFIWIBFSA-N

Related Resource References

Resource NameReference
PubChem 24905522
ChEMBL CHEMBL444979