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142338-69-0 molecular structure
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3-(3-nitrophenyl)-1H-pyrazol-5-amine

ChemBase ID: 233970
Molecular Formular: C9H8N4O2
Molecular Mass: 204.18542
Monoisotopic Mass: 204.06472552
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(c2cc([nH]n2)N)ccc1)[O-]
Canonical SMILES:
[O-][N+](=O)c1cccc(c1)c1n[nH]c(c1)N
InChI:
InChI=1S/C9H8N4O2/c10-9-5-8(11-12-9)6-2-1-3-7(4-6)13(14)15/h1-5H,(H3,10,11,12)
InChIKey:
TWOZXWGNMBEDKH-UHFFFAOYSA-N

Cite this record

CBID:233970 http://www.chembase.cn/molecule-233970.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-nitrophenyl)-1H-pyrazol-5-amine
IUPAC Traditional name
5-(3-nitrophenyl)-2H-pyrazol-3-amine
Synonyms
3-(3-nitrophenyl)-1H-pyrazol-5-amine
5-(3-NITRO-PHENYL)-2H-PYRAZOL-3-YLAMINE
CAS Number
142338-69-0
MDL Number
MFCD05261908
PubChem SID
164289880
PubChem CID
3732106

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3732106 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.183463  H Acceptors
H Donor LogD (pH = 5.5) 1.5072036 
LogD (pH = 7.4) 1.5108085  Log P 1.5108547 
Molar Refractivity 54.7838 cm3 Polarizability 21.079569 Å3
Polar Surface Area 97.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
137 - 139°C expand Show data source
Hydrophobicity(logP)
1.776 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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