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0180-0425

CAT: 0013-GTR19270236-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19270236-04Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Ethyl 5-amino-1-phenyl-4-pyrazolecarboxylate is a histone deacetylase inhibitor (enzymatic activity = 89.16%) and has an IC50 of 10.4 μM against DNA topoisomerase II.
CAS Number
16078-71-0
Purity
99.81% (May vary between batches)
Smiles
O=C (OCC) C=1C=NN (C=2C=CC=CC2) C1N
Molecular Formula
C12H13N3O2
Molecular Weight
231.26
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
CAS Number16078-71-0
PubChem CID85270
IUPAC Nameethyl 5-amino-1-phenylpyrazole-4-carboxylate
Molecular FormulaC12H13N3O2
Molecular Weight231.25
XLogP2.3
Topological Polar Surface Area70.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count17
Formal Charge0
Complexity266
SMILES
CCOC(=O)C1=C(N(N=C1)C2=CC=CC=C2)N
InChI
InChI=1S/C12H13N3O2/c1-2-17-12(16)10-8-14-15(11(10)13)9-6-4-3-5-7-9/h3-8H,2,13H2,1H3
InChIKey
AYJIUOZKKTUKKD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
CAS: 16078-71-0
CID: 85270
Formula: C12H13N3O2
MW: 231.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight231.25
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass231.100776666
Monoisotopic Mass231.100776666
Topological Polar Surface Area70.1 Ų
Heavy Atom Count17
Formal Charge0
Complexity266
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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