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1072944-85-4 molecular structure
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5-amino-1-(2,6-dichlorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile

ChemBase ID: 292074
Molecular Formular: C11H8Cl2N4
Molecular Mass: 267.11402
Monoisotopic Mass: 266.01260164
SMILES and InChIs

SMILES:
N#Cc1c(N)n(c2c(Cl)cccc2Cl)nc1C
Canonical SMILES:
N#Cc1c(C)nn(c1N)c1c(Cl)cccc1Cl
InChI:
InChI=1S/C11H8Cl2N4/c1-6-7(5-14)11(15)17(16-6)10-8(12)3-2-4-9(10)13/h2-4H,15H2,1H3
InChIKey:
BGYUEANPJMLQQV-UHFFFAOYSA-N

Cite this record

CBID:292074 http://www.chembase.cn/molecule-292074.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-1-(2,6-dichlorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile
IUPAC Traditional name
5-amino-1-(2,6-dichlorophenyl)-3-methylpyrazole-4-carbonitrile
Synonyms
5-Amino-1-(2,6-dichlorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile
CAS Number
1072944-85-4
MDL Number
MFCD11053837
PubChem SID
180677605
PubChem CID
46738950

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239719 Please log in.
Data Source Data ID
PubChem 46738950 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5135205  LogD (pH = 7.4) 2.5149667 
Log P 2.514985  Molar Refractivity 68.2961 cm3
Polarizability 25.93992 Å3 Polar Surface Area 67.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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