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208519-09-9 molecular structure
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3-(3-chlorophenyl)-1H-pyrazol-5-amine

ChemBase ID: 30176
Molecular Formular: C9H8ClN3
Molecular Mass: 193.63292
Monoisotopic Mass: 193.04067495
SMILES and InChIs

SMILES:
c1c(n[nH]c1N)c1cc(Cl)ccc1
Canonical SMILES:
Clc1cccc(c1)c1n[nH]c(c1)N
InChI:
InChI=1S/C9H8ClN3/c10-7-3-1-2-6(4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)
InChIKey:
HLKDVENNWRMMOS-UHFFFAOYSA-N

Cite this record

CBID:30176 http://www.chembase.cn/molecule-30176.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-chlorophenyl)-1H-pyrazol-5-amine
IUPAC Traditional name
5-(3-chlorophenyl)-2H-pyrazol-3-amine
Synonyms
3-(3-Chlorophenyl)-1H-pyrazol-5-amine
3-(3-Chlorophenyl)-1H-pyrazol-5-amine
5-Amino-3-(3-chlorophenyl)-1H-pyrazole
CAS Number
208519-09-9
MDL Number
MFCD02664265
PubChem SID
160993483
PubChem CID
3820802

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.260958  H Acceptors
H Donor LogD (pH = 5.5) 2.1704473 
LogD (pH = 7.4) 2.1748586  Log P 2.1749153 
Molar Refractivity 53.2681 cm3 Polarizability 21.078903 Å3
Polar Surface Area 54.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
130 - 132°C expand Show data source
138 - 140 °C expand Show data source
138-140°C expand Show data source
Partition Coefficient
2.822 expand Show data source
Hydrophobicity(logP)
2.708 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
95% expand Show data source
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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