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149246-81-1 molecular structure
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3-(3-bromophenyl)-1H-pyrazol-5-amine

ChemBase ID: 43046
Molecular Formular: C9H8BrN3
Molecular Mass: 238.08392
Monoisotopic Mass: 236.99015927
SMILES and InChIs

SMILES:
c1c(n[nH]c1N)c1cc(Br)ccc1
Canonical SMILES:
Brc1cccc(c1)c1n[nH]c(c1)N
InChI:
InChI=1S/C9H8BrN3/c10-7-3-1-2-6(4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)
InChIKey:
NQFSHBKZGKSELV-UHFFFAOYSA-N

Cite this record

CBID:43046 http://www.chembase.cn/molecule-43046.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-bromophenyl)-1H-pyrazol-5-amine
5-(3-bromophenyl)-1H-pyrazol-3-amine
IUPAC Traditional name
5-(3-bromophenyl)-2H-pyrazol-3-amine
5-(3-bromophenyl)-1H-pyrazol-3-amine
Synonyms
3-(3-Bromophenyl)-1H-pyrazol-5-amine
1-(5-Amino-1H-pyrazol-3-yl)-3-bromobenzene
5-Amino-3-(3-bromophenyl)-1H-pyrazole
3-(3-Bromophenyl)-1H-pyrazol-5-amine
5-(3-BROMO-PHENYL)-2H-PYRAZOL-3-YLAMINE
5-(3-bromophenyl)-1H-pyrazol-3-amine
CAS Number
149246-81-1
MDL Number
MFCD06738756
PubChem SID
162047809
PubChem CID
16043668

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 2.3708684  LogD (pH = 7.4) 2.3788378 
Log P 2.3789406  Molar Refractivity 57.3958 cm3
Polarizability 21.91328 Å3 Polar Surface Area 54.7 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 15.168391  H Acceptors
H Donor

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
149 - 151 °C expand Show data source
149-151°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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