CAS 15802-80-9 | 1H-Pyrazole, 3-(1,1-dimethylethyl)- | CAS Number 15802-80-9

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15802-80-9 | 1H-Pyrazole, 3-(1,1-dimethylethyl)-

CAS No: 15802-80-9 Catalog No: AG001PWU MDL No:MFCD00127337

Product Description

Catalog Number:

AG001PWU

Chemical Name:

1H-Pyrazole, 3-(1,1-dimethylethyl)-

CAS Number:

15802-80-9

Molecular Formula:

C7H12N2

Molecular Weight:

124.1836

MDL Number:

MFCD00127337

IUPAC Name:

5-tert-butyl-1H-pyrazole

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

SMILES:

CC(c1cc[nH]n1)(C)C

Properties

Complexity:

93.6

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

124.1g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

124.187g/mol

Monoisotopic Mass:

124.1g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

28.7A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.9

Literature

Title	Journal
Pyrazole complexes as anion receptors: effects of changing the metal, the pyrazole substitution pattern, and the number of pyrazole ligands.	Inorganic chemistry 20070416
Homoleptic zinc(II) complexes with first and second coordination shells of 5-tert-butylpyrazole.	Inorganic chemistry 20061016
Pyrazolato-bridged polynuclear palladium and platinum complexes. Synthesis, structure, and reactivity.	Inorganic chemistry 20030616
Tetrakis(5-tert-butylpyrazole-1kappaN2)tetrachloro-1kappaCl,2kappa3Cl-micro-oxo-1:2kappa2O-diiron(III).	Acta crystallographica. Section C, Crystal structure communications 20020501
Two complexes of CuBr(2) with 5-tert-butylpyrazole.	Acta crystallographica. Section C, Crystal structure communications 20011101