3-Pyrazolecarboxaldehyde - CAS 3920-50-1
Catalog: |
BB023883 |
Product Name: |
3-Pyrazolecarboxaldehyde |
CAS: |
3920-50-1 |
Synonyms: |
1H-pyrazole-5-carboxaldehyde; 1H-pyrazole-5-carbaldehyde |
IUPAC Name: | 1H-pyrazole-5-carbaldehyde |
Description: | 3-Pyrazolecarboxaldehyde (CAS# 3920-50-1) is an intermediate used to prepare fused pyrrole carboxylic acids as novel, potent D-amino acid oxidase (DAO) inhibitors. It is also a building block to synthesize α-substituted benzylidenemalononitrile tyrphostins as potent inhibitors of EGF receptor and ErbB2/neu tyrosine kinases. |
Molecular Weight: | 96.09 |
Molecular Formula: | C4H4N2O |
Canonical SMILES: | C1=C(NN=C1)C=O |
InChI: | InChI=1S/C4H4N2O/c7-3-4-1-2-5-6-4/h1-3H,(H,5,6) |
InChI Key: | ICFGFAUMBISMLR-UHFFFAOYSA-N |
Boiling Point: | 299.984 °C at 760 mmHg |
Density: | 1.323 g/cm3 |
MDL: | MFCD06657574 |
LogP: | 0.22220 |
GHS Hazard Statement: | H302 (95.35%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
CN-112899318-A | (E) Green preparation method of (E) -alpha-cyano-beta-aryl acrylamide compound | 20210122 |
WO-2021208918-A1 | Tricyclic compounds as egfr inhibitors | 20200414 |
WO-2021158634-A1 | Irak degraders and uses thereof | 20200203 |
WO-2021155320-A1 | Compounds and uses thereof | 20200129 |
WO-2021127278-A1 | Irak degraders and uses thereof | 20191217 |
PMID | Publication Date | Title | Journal |
22887878 | 20121112 | Enhancing the reaction rates of Morita-Baylis-Hillman reaction in heterocyclic aldehydes by substitutions | Chemphyschem : a European journal of chemical physics and physical chemistry |
21837132 | 20110701 | (2E)-3-(1,3-Diphenyl-1H-pyrazol-4-yl)-1-phenyl-prop-2-en-1-one | Acta crystallographica. Section E, Structure reports online |
20047297 | 20100205 | Copper-catalyzed annulation of 2-formylazoles with o-aminoiodoarenes | The Journal of organic chemistry |
Complexity: | 74.1 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 96.032362755 |
Formal Charge: | 0 |
Heavy Atom Count: | 7 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 96.032362755 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 45.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0 |
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