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15802-80-9 molecular structure
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3-tert-butyl-1H-pyrazole

ChemBase ID: 34385
Molecular Formular: C7H12N2
Molecular Mass: 124.18358
Monoisotopic Mass: 124.10004839
SMILES and InChIs

SMILES:
[nH]1ccc(n1)C(C)(C)C
Canonical SMILES:
CC(c1cc[nH]n1)(C)C
InChI:
InChI=1S/C7H12N2/c1-7(2,3)6-4-5-8-9-6/h4-5H,1-3H3,(H,8,9)
InChIKey:
YIDCITOHTLPMMZ-UHFFFAOYSA-N

Cite this record

CBID:34385 http://www.chembase.cn/molecule-34385.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-tert-butyl-1H-pyrazole
IUPAC Traditional name
3-tert-butyl-1H-pyrazole
Synonyms
3-tert-Butyl-1H-pyrazole
CAS Number
15802-80-9
MDL Number
MFCD00127337
PubChem SID
160997692
PubChem CID
139978

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 139978 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.127526  H Acceptors
H Donor LogD (pH = 5.5) 2.20756 
LogD (pH = 7.4) 2.2083266  Log P 2.2083364 
Molar Refractivity 38.0393 cm3 Polarizability 14.420586 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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