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MFCD11641447 molecular structure
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1-(3-chlorophenyl)-1H-pyrazol-5-amine

ChemBase ID: 270036
Molecular Formular: C9H8ClN3
Molecular Mass: 193.63292
Monoisotopic Mass: 193.04067495
SMILES and InChIs

SMILES:
n1(c(ccn1)N)c1cc(Cl)ccc1
Canonical SMILES:
Clc1cccc(c1)n1nccc1N
InChI:
InChI=1S/C9H8ClN3/c10-7-2-1-3-8(6-7)13-9(11)4-5-12-13/h1-6H,11H2
InChIKey:
QRYREVLPUANDIV-UHFFFAOYSA-N

Cite this record

CBID:270036 http://www.chembase.cn/molecule-270036.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-chlorophenyl)-1H-pyrazol-5-amine
IUPAC Traditional name
2-(3-chlorophenyl)pyrazol-3-amine
Synonyms
1-(3-chlorophenyl)-1H-pyrazol-5-amine
MDL Number
MFCD11641447
PubChem SID
164325946
PubChem CID
21812831

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68701 external link Add to cart Please log in.
Data Source Data ID
PubChem 21812831 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9218769  LogD (pH = 7.4) 1.9234539 
Log P 1.9234741  Molar Refractivity 53.1782 cm3
Polarizability 20.401339 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.21 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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