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4-Antipyrinecarboxaldehyde

CAT: 0013-GTR19254205-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19254205-01Size:200 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
4-Antipyrinecarboxaldehyde , with CAS No. 950-81-2, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. 4-Antipyrinecarboxaldehyde 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
950-81-2
Product Name Alternative
Compound 950 81 2, Compound 950812
Purity
98.73% (May vary between batches)
Smiles
CN1N (C (=O) C (C=O) =C1C) C1=CC=CC=C1
Molecular Formula
C12H12N2O2
Molecular Weight
216.24
Storage Conditions
Powder: -20°C for 3 years | In solvent: -80°C for 1 year | Shipping with blue ice/Shipping at ambient temperature.
Notes
For research use only.

Chemical Information

2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde

4-Formyl-antipyrine is a member of pyrazoles and a ring assembly.

CAS Number950-81-2
PubChem CID70371
IUPAC Name1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbaldehyde
Molecular FormulaC12H12N2O2
Molecular Weight216.24
XLogP0.3
Topological Polar Surface Area40.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity343
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C=O
InChI
InChI=1S/C12H12N2O2/c1-9-11(8-15)12(16)14(13(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKey
QFYZFYDOEJZMDX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde
CAS: 950-81-2
CID: 70371
Formula: C12H12N2O2
MW: 216.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight216.24
XLogP30.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass216.089877630
Monoisotopic Mass216.089877630
Topological Polar Surface Area40.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity343
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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