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262292-02-4 molecular structure
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3-tert-butyl-1H-pyrazole-5-carbohydrazide

ChemBase ID: 28391
Molecular Formular: C8H14N4O
Molecular Mass: 182.22296
Monoisotopic Mass: 182.11676109
SMILES and InChIs

SMILES:
c1(cc(n[nH]1)C(C)(C)C)C(=O)NN
Canonical SMILES:
NNC(=O)c1[nH]nc(c1)C(C)(C)C
InChI:
InChI=1S/C8H14N4O/c1-8(2,3)6-4-5(11-12-6)7(13)10-9/h4H,9H2,1-3H3,(H,10,13)(H,11,12)
InChIKey:
ZJFRMJHBYDBUGG-UHFFFAOYSA-N

Cite this record

CBID:28391 http://www.chembase.cn/molecule-28391.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-tert-butyl-1H-pyrazole-5-carbohydrazide
IUPAC Traditional name
5-tert-butyl-2H-pyrazole-3-carbohydrazide
Synonyms
3-tert-Butyl-1H-pyrazole-5-carbohydrazide
3-(tert-Butyl)-1H-pyrazole-5-carboxylic acid hydrazide
3-(tert-Butyl)-1H-pyrazole-5-carbohydrazide
CAS Number
262292-02-4
MDL Number
MFCD00619318
PubChem SID
160991698
PubChem CID
718956

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.550595  H Acceptors
H Donor LogD (pH = 5.5) 0.68152606 
LogD (pH = 7.4) 0.6795058  Log P 0.68250215 
Molar Refractivity 51.4793 cm3 Polarizability 18.715445 Å3
Polar Surface Area 83.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.663 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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