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180903-14-4 molecular structure
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5-amino-1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile

ChemBase ID: 39752
Molecular Formular: C14H15ClN4
Molecular Mass: 274.7487
Monoisotopic Mass: 274.09852418
SMILES and InChIs

SMILES:
n1n(c(c(c1c1ccc(cc1)Cl)C#N)N)C(C)(C)C
Canonical SMILES:
N#Cc1c(nn(c1N)C(C)(C)C)c1ccc(cc1)Cl
InChI:
InChI=1S/C14H15ClN4/c1-14(2,3)19-13(17)11(8-16)12(18-19)9-4-6-10(15)7-5-9/h4-7H,17H2,1-3H3
InChIKey:
HKCFCHLGYDCCSP-UHFFFAOYSA-N

Cite this record

CBID:39752 http://www.chembase.cn/molecule-39752.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile
IUPAC Traditional name
5-amino-1-tert-butyl-3-(4-chlorophenyl)pyrazole-4-carbonitrile
Synonyms
5-Amino-1-(tert-butyl)-3-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile
CAS Number
180903-14-4
MDL Number
MFCD01935935
PubChem SID
161003059
PubChem CID
2747447

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2081592  LogD (pH = 7.4) 3.208641 
Log P 3.208647  Molar Refractivity 88.0113 cm3
Polarizability 30.205246 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)
Melting Point
154 - 156 °C expand Show data source
154-156°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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