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1017781-20-2 molecular structure
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3-tert-butyl-1-(2,5-dichlorophenyl)-1H-pyrazol-5-amine

ChemBase ID: 812045
Molecular Formular: C13H15Cl2N3
Molecular Mass: 284.1843
Monoisotopic Mass: 283.06430286
SMILES and InChIs

SMILES:
Nc1n(nc(c1)C(C)(C)C)c1c(ccc(c1)Cl)Cl
Canonical SMILES:
Clc1ccc(c(c1)n1nc(cc1N)C(C)(C)C)Cl
InChI:
InChI=1S/C13H15Cl2N3/c1-13(2,3)11-7-12(16)18(17-11)10-6-8(14)4-5-9(10)15/h4-7H,16H2,1-3H3
InChIKey:
KKZYUJMFCXQJQP-UHFFFAOYSA-N

Cite this record

CBID:812045 http://www.chembase.cn/molecule-812045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-tert-butyl-1-(2,5-dichlorophenyl)-1H-pyrazol-5-amine
IUPAC Traditional name
5-tert-butyl-2-(2,5-dichlorophenyl)pyrazol-3-amine
Synonyms
5-TERT-BUTYL-2-(2,5-DICHLORO-PHENYL)-2H-PYRAZOL-3-YLAMINE
CAS Number
1017781-20-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31755 external link Add to cart
Data Source Data ID Price
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AJA-O31755 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) 4.4528418  LogD (pH = 7.4) 4.4583545 
Log P 4.4584255  Molar Refractivity 76.2769 cm3
Polarizability 29.572578 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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