CAS 16461-94-2|3-Amino-4-bromopyrazole|4-bromo-1H-pyrazol-3-amine|4-bromo-1H-pyrazol-3-amine|4-bromo-1H-pyrazol-3-amine|5-Amino-4-bromo-1H-pyrazole|4-bromo-2H-pyrazol-3-amine|4-bromo-1H-pyrazol-5-am...

General Information

Structure

Molecular Formula

C₃H₄BrN₃

Molecular Mass

161.98796

Exact Mass

160.95885914

Charge

InChI

InChI=1S/C3H4BrN3/c4-2-1-6-7-3(2)5/h1H,(H3,5,6,7)

InChIKey

OELYMZVJDKSMOJ-UHFFFAOYSA-N

Canonic Smiles

Brc1c[nH]nc1N

Isomeric Smiles

c1(c(n[nH]c1)N)Br

Calculated Properties

JChem

Acid pKa

15.123145

H Acceptors

H Donor

LogD (pH = 5.5)

0.8093281

LogD (pH = 7.4)

0.8116839

Log P

0.811714

Molar Refractivity

32.3821

Polarizability

11.340913

Polar Surface Area

54.7

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

3-Amino-4-bromopyrazole4-bromo-1H-pyrazol-3-amine5-Amino-4-bromo-1H-pyrazole4-Bromo-1H-pyrazol-5-amine3-Amino-4-bromo-pyrazole4-Bromo-3-aminopyrazole4-Bromo-1H-pyrazol-3-amine3-氨基-4-溴-1H-吡唑3-Amino-4-bromo-1H-pyrazole

IUPAC name

4-bromo-1H-pyrazol-3-amine 4-bromo-1H-pyrazol-5-amine

IUPAC Traditional name

4-bromo-1H-pyrazol-3-amine 4-bromo-2H-pyrazol-3-amine

Names and Identifiers

Registration numbers

MDL Number

MFCD00053070MFCD00082728

CAS Number

EC Number

PubChem SID

PubChem CID

Beilstein Number

Registration numbers

Properties

Product Information

Purity

97%

Certificate of Analysis

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Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

From Data Sources

• Frey, R., et al.: J. Med. Chem., 51, 3777 (2008)

• Cuny, G., et al.: Bioorg. Med. Chem. Lett., 18, 4388 (2008)

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

Synonyms

IUPAC name

4-bromo-1H-pyrazol-3-amine 4-bromo-1H-pyrazol-5-amine

IUPAC Traditional name

4-bromo-1H-pyrazol-3-amine 4-bromo-2H-pyrazol-3-amine

Registration numbers

MDL Number

MFCD00053070MFCD00082728

CAS Number

EC Number

PubChem SID

PubChem CID

Beilstein Number

Properties

Product Information

Purity

97%

Certificate of Analysis

Download link

References

PubChem Literature

From Data Sources

• Frey, R., et al.: J. Med. Chem., 51, 3777 (2008)

• Cuny, G., et al.: Bioorg. Med. Chem. Lett., 18, 4388 (2008)

Bioactivity

PubChem BioAssay

Molecule

ID:6796