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Compound EN300-746837

CAT: 0013-GTR19280012-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19280012-01Size:1 mg
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Description
Compound EN300-746837, with CAS No. 2137462-18-9, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound EN300-746837 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
CAS Number
2137462-18-9
Smiles
Cl.Cc1nn (c (C) c1C (N) C (O) =O) -c1ccc (F) cc1
Molecular Formula
C13H15ClFN3O2
Molecular Weight
299.729
Notes
For research use only.

Chemical Information

2-amino-2-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid hydrochloride
CAS Number2137462-18-9
PubChem CID132344010
IUPAC Name2-amino-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid;hydrochloride
Molecular FormulaC13H15ClFN3O2
Molecular Weight299.73
Topological Polar Surface Area81.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count20
Formal Charge0
Complexity334
SMILES
CC1=C(C(=NN1C2=CC=C(C=C2)F)C)C(C(=O)O)N.Cl
InChI
InChI=1S/C13H14FN3O2.ClH/c1-7-11(12(15)13(18)19)8(2)17(16-7)10-5-3-9(14)4-6-10;/h3-6,12H,15H2,1-2H3,(H,18,19);1H
InChIKey
SOWVJZKOIBUSRX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-amino-2-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid hydrochloride
CAS: 2137462-18-9
CID: 132344010
Formula: C13H15ClFN3O2
MW: 299.73
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight299.73
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass299.0836826
Monoisotopic Mass299.0836826
Topological Polar Surface Area81.1 Ų
Heavy Atom Count20
Formal Charge0
Complexity334
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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