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14044-28-1 molecular structure
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1-(4-chlorophenyl)-1H-pyrazol-4-amine

ChemBase ID: 814481
Molecular Formular: C9H8ClN3
Molecular Mass: 193.63292
Monoisotopic Mass: 193.04067495
SMILES and InChIs

SMILES:
n1(ncc(c1)N)c1ccc(cc1)Cl
Canonical SMILES:
Clc1ccc(cc1)n1ncc(c1)N
InChI:
InChI=1S/C9H8ClN3/c10-7-1-3-9(4-2-7)13-6-8(11)5-12-13/h1-6H,11H2
InChIKey:
DORBMMDVOZDCHP-UHFFFAOYSA-N

Cite this record

CBID:814481 http://www.chembase.cn/molecule-814481.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chlorophenyl)-1H-pyrazol-4-amine
IUPAC Traditional name
1-(4-chlorophenyl)pyrazol-4-amine
Synonyms
1-(4-chlorophenyl)-1H-pyrazol-4-amine
CAS Number
14044-28-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36655 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36655 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.834166  LogD (pH = 7.4) 1.8341829 
Log P 1.8341831  Molar Refractivity 53.9249 cm3
Polarizability 20.392519 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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