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Allopurinol EP Impurity E

CAT: 1596-AR-A01667-02Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A01667-02Size:50 Units
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CAS Number
31055-19-3
Synonyms
Ethyl 5-formamido-1H-pyrazole-4-carboxylate; Ethyl 5- (formylamino) -1H-pyrazole-4-carboxylate; ethyl 5-formamido-1H-pyrazole-4-carboxylate; Allopurinol related compound E;1H-Pyrazole-4-carboxylic acid, 3- (formylamino) -, ethyl ester;3-formamido-4-ethoxycarbonylpyrazole
Molecular Formula
C7H9N3O3
Molecular Weight
183.17
API Name
Allopurinol

Chemical Information

Ethyl 5-(formylamino)-1H-pyrazole-4-carboxylate
CAS Number31055-19-3
PubChem CID13926581
IUPAC Nameethyl 5-formamido-1H-pyrazole-4-carboxylate
Molecular FormulaC7H9N3O3
Molecular Weight183.16
XLogP0.5
Topological Polar Surface Area84.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count13
Formal Charge0
Complexity197
SMILES
CCOC(=O)C1=C(NN=C1)NC=O
InChI
InChI=1S/C7H9N3O3/c1-2-13-7(12)5-3-9-10-6(5)8-4-11/h3-4H,2H2,1H3,(H2,8,9,10,11)
InChIKey
VAEIHNPPOAVFAR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 5-(formylamino)-1H-pyrazole-4-carboxylate
CAS: 31055-19-3
CID: 13926581
Formula: C7H9N3O3
MW: 183.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight183.16
XLogP30.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass183.06439116
Monoisotopic Mass183.06439116
Topological Polar Surface Area84.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity197
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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