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30153-85-6 molecular structure
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1-[(4-chlorophenyl)methyl]-1H-pyrazol-5-amine

ChemBase ID: 264994
Molecular Formular: C10H10ClN3
Molecular Mass: 207.6595
Monoisotopic Mass: 207.05632502
SMILES and InChIs

SMILES:
n1(c(ccn1)N)Cc1ccc(Cl)cc1
Canonical SMILES:
Clc1ccc(cc1)Cn1nccc1N
InChI:
InChI=1S/C10H10ClN3/c11-9-3-1-8(2-4-9)7-14-10(12)5-6-13-14/h1-6H,7,12H2
InChIKey:
BQKYYTMQFAWPSS-UHFFFAOYSA-N

Cite this record

CBID:264994 http://www.chembase.cn/molecule-264994.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-chlorophenyl)methyl]-1H-pyrazol-5-amine
IUPAC Traditional name
2-[(4-chlorophenyl)methyl]pyrazol-3-amine
Synonyms
1-[(4-chlorophenyl)methyl]-1H-pyrazol-5-amine
1-(4-chlorobenzyl)-1H-pyrazol-5-amine
CAS Number
30153-85-6
MDL Number
MFCD07366365
PubChem SID
164320904
PubChem CID
7130798

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7130798 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9865922  LogD (pH = 7.4) 1.9899458 
Log P 1.9899887  Molar Refractivity 68.3325 cm3
Polarizability 21.48967 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)
2.143 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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