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221243-34-1 molecular structure
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5-amino-1-tert-butyl-3-(naphthalen-2-yl)-1H-pyrazole-4-carbonitrile

ChemBase ID: 160333
Molecular Formular: C18H18N4
Molecular Mass: 290.36232
Monoisotopic Mass: 290.1531466
SMILES and InChIs

SMILES:
c1(c(nn(c1N)C(C)(C)C)c1cc2c(cccc2)cc1)C#N
Canonical SMILES:
N#Cc1c(nn(c1N)C(C)(C)C)c1ccc2c(c1)cccc2
InChI:
InChI=1S/C18H18N4/c1-18(2,3)22-17(20)15(11-19)16(21-22)14-9-8-12-6-4-5-7-13(12)10-14/h4-10H,20H2,1-3H3
InChIKey:
DZSWVSBKEMEABO-UHFFFAOYSA-N

Cite this record

CBID:160333 http://www.chembase.cn/molecule-160333.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-1-tert-butyl-3-(naphthalen-2-yl)-1H-pyrazole-4-carbonitrile
IUPAC Traditional name
5-amino-1-tert-butyl-3-(naphthalen-2-yl)pyrazole-4-carbonitrile
Synonyms
5-Amino-1-(1,1-dimethylethyl)-3-(1-naphthalenyl)-1H-pyrazole-4-carbonitrile5-Amino-1-(tert-butyyl)-3-(1-naphthalenyl)-1H-pyrazole-4-carbonitrile
5-Amino-3-(1-naphthyl)-4-cyano-1-tert-butylpyrazole
CAS Number
221243-34-1
PubChem SID
162254468
PubChem CID
3247719

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A618375 external link Add to cart
PubChem 3247719 external link
Data Source Data ID Price
TRC
A618375 external link Add to cart Please log in.
Data Source Data ID
PubChem 3247719 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.593609  LogD (pH = 7.4) 3.5940733 
Log P 3.5940793  Molar Refractivity 99.6567 cm3
Polarizability 35.96717 Å3 Polar Surface Area 67.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
150-158°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Bishop, A.C., et al.: J. Am. Chem. Soc., 121, 627 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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