CAS 78583-82-1|5-(4-bromophenyl)-2H-pyrazol-3-amine|3-(4-bromophenyl)-1H-pyrazol-5-amine|3-(4-Bromophenyl)-1H-pyrazol-5-amine|3-(4-Bromophenyl)-1H-pyrazol-5-amine|5-氨基-3-(4-溴苯基)-1H-吡唑|5-Amino...

General Information

Structure

Molecular Formula

C₉H₈BrN₃

Molecular Mass

238.08392

Exact Mass

236.99015927

Charge

InChI

InChI=1S/C9H8BrN3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)

InChIKey

FTCWIBNIYIEHDT-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc(cc1)c1n[nH]c(c1)N

Isomeric Smiles

c1c(n[nH]c1N)c1ccc(cc1)Br

Calculated Properties

JChem

Acid pKa

14.288833

H Acceptors

H Donor

LogD (pH = 5.5)

2.3348114

LogD (pH = 7.4)

2.3395622

Log P

2.3396232

Molar Refractivity

56.0861

Polarizability

21.923788

Polar Surface Area

54.7

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

5-(4-bromophenyl)-2H-pyrazol-3-amine

IUPAC name

3-(4-bromophenyl)-1H-pyrazol-5-amine

Synonyms

3-(4-Bromophenyl)-1H-pyrazol-5-amine3-(4-Bromophenyl)-1H-pyrazol-5-amine5-氨基-3-(4-溴苯基)-1H-吡唑5-Amino-3-(4-bromophenyl)-1H-pyrazole5-Amino-3-(4-bromophenyl)pyrazole5-(4-溴苯)-2H-3-氨基吡唑5-(4-BROMOPHENYL)-2H-PYRAZOL-3-YLAMINE5-(4-Bromophenyl)-2H-pyrazol-3-amine5-Amino-3-(4-bromophenyl)-1H-pyrazole

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties