3-(tert-butyl)-1-ethyl-1H-pyrazol-5-ol structure

3D Mol Similar

3-(tert-butyl)-1-ethyl-1H-pyrazol-5-ol

Iupac Name：5-bromo-2-ethylpyridine

CAS No.: 38749-90-5

Molecular Weight：186.05

Modify Date.: 2021-09-01 07:04

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1. Names and Identifiers

1.1 Name: 3-(tert-butyl)-1-ethyl-1H-pyrazol-5-ol
1.2 Synonyms: 1H-Pyrazol-5-ol, 3-(1,1-dimethylethyl)-1-ethyl-

1.3 CAS No.: 38749-90-5

1.4 CID: 13979736

1.5 Molecular Formula: C₁₄H₉F₆N (isomer)

1.6 Inchi: InChI=1S/C7H8BrN/c1-2-7-4-3-6(8)5-9-7/h3-5H,2H2,1H3

1.7 InChkey: JFTFIPSATYUJLB-UHFFFAOYSA-N

1.8 Canonical Smiles: CCC1=NC=C(C=C1)Br

1.9 Isomers Smiles: CCC1=NC=C(C=C1)Br

2. Properties

3.1 Density: 1.085±0.06 g/cm3(Predicted)

3.1 Refractive index: 1.544

3.1 Precise Quality: 184.98400

3.1 PSA: 12.89000

3.1 logP: 2.40650

3.1 pKa: 9.16±0.28(Predicted)

3. Computational chemical data

Molecular Weight: 186.05g/mol
Molecular Formula: C_₁₄H_₉F_₆N
Compound Is Canonicalized: True
XLogP3-AA: 2.4
Exact Mass: 184.98401
Monoisotopic Mass: 184.98401
Complexity: 85
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 12.9
Heavy Atom Count: 9
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1

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