3-(tert-Butyl)pyrazole - CAS 15802-80-9
Catalog: |
BB011386 |
Product Name: |
3-(tert-Butyl)pyrazole |
CAS: |
15802-80-9 |
Synonyms: |
5-tert-butyl-1H-pyrazole; 5-tert-butyl-1H-pyrazole |
IUPAC Name: | 5-tert-butyl-1H-pyrazole |
Description: | 3-(tert-Butyl)pyrazole (CAS# 15802-80-9) is a useful research chemical. |
Molecular Weight: | 124.18 |
Molecular Formula: | C7H12N2 |
Canonical SMILES: | CC(C)(C)C1=CC=NN1 |
InChI: | InChI=1S/C7H12N2/c1-7(2,3)6-4-5-8-9-6/h4-5H,1-3H3,(H,8,9) |
InChI Key: | YIDCITOHTLPMMZ-UHFFFAOYSA-N |
Boiling Point: | 219.1 °C at 760 mmHg |
Density: | 0.972 g/cm3 |
MDL: | MFCD00127337 |
LogP: | 1.70720 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-2021292320-A1 | Functionalized heterocyclic compounds as antiviral agents | 20200316 |
KR-20210076693-A | Fused pyrimidine derivatives substituted with a nitrogen-containing heterocyclic ring and their pharmaceutical use | 20191216 |
US-2021147402-A1 | Compounds and methods of preparing compounds s1p1 modulators | 20191119 |
US-2021113491-A1 | Compositions comprising Quinone and/or Quinol and methods of preparations and use thereof | 20191016 |
WO-2021070054-A1 | Inhibitors of human immunodeficiency virus replication | 20191008 |
PMID | Publication Date | Title | Journal |
17367132 | 20070416 | Pyrazole complexes as anion receptors: effects of changing the metal, the pyrazole substitution pattern, and the number of pyrazole ligands | Inorganic chemistry |
17029382 | 20061016 | Homoleptic zinc(II) complexes with first and second coordination shells of 5-tert-butylpyrazole | Inorganic chemistry |
16642520 | 20060623 | Heteropolynuclear palladium complexes with pyrazolate and its 3-tert-butyl derivatives: the effect of heterometal ions on the rate of isomerization | Chemistry (Weinheim an der Bergstrasse, Germany) |
12793829 | 20030616 | Pyrazolato-bridged polynuclear palladium and platinum complexes. Synthesis, structure, and reactivity | Inorganic chemistry |
11983969 | 20020501 | Tetrakis(5-tert-butylpyrazole-1kappaN2)tetrachloro-1kappaCl,2kappa3Cl-micro-oxo-1:2kappa2O-diiron(III) | Acta crystallographica. Section C, Crystal structure communications |
Complexity: | 93.6 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 124.100048391 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 124.100048391 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 28.7 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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