4-Chloro-1-methylpyrazole-3-carboxylic Acid - CAS 84547-85-3
Catalog: |
BB037232 |
Product Name: |
4-Chloro-1-methylpyrazole-3-carboxylic Acid |
CAS: |
84547-85-3 |
Synonyms: |
4-chloro-1-methyl-3-pyrazolecarboxylic acid; 4-chloro-1-methylpyrazole-3-carboxylic acid |
IUPAC Name: | 4-chloro-1-methylpyrazole-3-carboxylic acid |
Description: | 4-Chloro-1-methylpyrazole-3-carboxylic Acid (CAS# 84547-85-3) is a reagent used in the preparation of a library of acylaminoacrylates for fragment-based identification of selective small molecule covalent inhibitors of the cysteine protease papain. |
Molecular Weight: | 160.56 |
Molecular Formula: | C5H5ClN2O2 |
Canonical SMILES: | CN1C=C(C(=N1)C(=O)O)Cl |
InChI: | InChI=1S/C5H5ClN2O2/c1-8-2-3(6)4(7-8)5(9)10/h2H,1H3,(H,9,10) |
InChI Key: | BZFXEYAWDBWTSY-UHFFFAOYSA-N |
Boiling Point: | 327 ℃ at 760 mmHg |
Density: | 1.56 g/cm3 |
LogP: | 0.77170 |
GHS Hazard Statement: | H319 (95%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] |
Precautionary Statement: | P264, P280, P305+P351+P338, and P337+P313 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2020264499-A1 | Irak degraders and uses thereof | 20190628 |
AU-2012325901-A1 | Compounds that modulate intracellular calcium | 20111019 |
EP-2768810-A1 | Compounds that modulate intracellular calcium | 20111019 |
US-2014256745-A1 | Compounds that modulate intracellular calcium | 20111019 |
US-2014256771-A1 | Compounds that modulate intracellular calcium | 20111019 |
Complexity: | 153 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 160.0039551 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 160.0039551 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 55.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.7 |
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