Home > Compound List > Compound details
306937-06-4 molecular structure
click picture or here to close

3-tert-butyl-1-[(3-methylphenyl)methyl]-1H-pyrazole-5-carbohydrazide

ChemBase ID: 73608
Molecular Formular: C16H22N4O
Molecular Mass: 286.37208
Monoisotopic Mass: 286.17936134
SMILES and InChIs

SMILES:
n1c(cc(n1Cc1cccc(c1)C)C(=O)NN)C(C)(C)C
Canonical SMILES:
NNC(=O)c1cc(nn1Cc1cccc(c1)C)C(C)(C)C
InChI:
InChI=1S/C16H22N4O/c1-11-6-5-7-12(8-11)10-20-13(15(21)18-17)9-14(19-20)16(2,3)4/h5-9H,10,17H2,1-4H3,(H,18,21)
InChIKey:
BURIRBNHVPFUOL-UHFFFAOYSA-N

Cite this record

CBID:73608 http://www.chembase.cn/molecule-73608.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-tert-butyl-1-[(3-methylphenyl)methyl]-1H-pyrazole-5-carbohydrazide
IUPAC Traditional name
5-tert-butyl-2-[(3-methylphenyl)methyl]pyrazole-3-carbohydrazide
Synonyms
3-tert-Butyl-1-(3-methylbenzyl)-1H-pyrazole-5-carbohydrazide
CAS Number
306937-06-4
MDL Number
MFCD01571370
PubChem SID
162038527
PubChem CID
2735677

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR01730 external link Add to cart Please log in.
Data Source Data ID
PubChem 2735677 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.826771  H Acceptors
H Donor LogD (pH = 5.5) 3.0431867 
LogD (pH = 7.4) 3.0440614  Log P 3.0440726 
Molar Refractivity 96.3491 cm3 Polarizability 31.803589 Å3
Polar Surface Area 72.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
102-104°C expand Show data source
Storage Warning
Harmful expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle