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Allopurinol EP Impurity A

CAT: 1299-RM-A121601-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A121601-01Size:10 mg
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CAS Number
5334-31-6
Synonyms
5-Amino-1H-pyrazole-4-carboxamide
Molecular Formula
C4H6N4O
Molecular Weight
126.12
Target Alternative Name
Allopurinol
Product Name Synonym
5-Amino-1H-pyrazole-4-carboxamide

Chemical Information

1H-Pyrazole-4-carboxamide, 3-amino-
CAS Number5334-31-6
PubChem CID79254
IUPAC Name5-amino-1H-pyrazole-4-carboxamide
Molecular FormulaC4H6N4O
Molecular Weight126.12
XLogP-0.7
Topological Polar Surface Area97.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count9
Formal Charge0
Complexity126
SMILES
C1=NNC(=C1C(=O)N)N
InChI
InChI=1S/C4H6N4O/c5-3-2(4(6)9)1-7-8-3/h1H,(H2,6,9)(H3,5,7,8)
InChIKey
LEFSNWUSTYESGC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1H-Pyrazole-4-carboxamide, 3-amino-
CAS: 5334-31-6
CID: 79254
Formula: C4H6N4O
MW: 126.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight126.12
XLogP3-0.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass126.05416083
Monoisotopic Mass126.05416083
Topological Polar Surface Area97.8 Ų
Heavy Atom Count9
Formal Charge0
Complexity126
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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