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634884-72-3 molecular structure
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3-(3,5-dimethyl-1H-pyrazol-4-yl)propanehydrazide

ChemBase ID: 35113
Molecular Formular: C8H14N4O
Molecular Mass: 182.22296
Monoisotopic Mass: 182.11676109
SMILES and InChIs

SMILES:
c1(c([nH]nc1C)C)CCC(=O)NN
Canonical SMILES:
NNC(=O)CCc1c(C)n[nH]c1C
InChI:
InChI=1S/C8H14N4O/c1-5-7(6(2)12-11-5)3-4-8(13)10-9/h3-4,9H2,1-2H3,(H,10,13)(H,11,12)
InChIKey:
NBQIROUFTRKVPR-UHFFFAOYSA-N

Cite this record

CBID:35113 http://www.chembase.cn/molecule-35113.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3,5-dimethyl-1H-pyrazol-4-yl)propanehydrazide
IUPAC Traditional name
3-(3,5-dimethyl-1H-pyrazol-4-yl)propanehydrazide
Synonyms
3-(3,5-Dimethyl-1H-pyrazol-4-yl)propanohydrazide
CAS Number
634884-72-3
MDL Number
MFCD01134800
PubChem SID
160998420
PubChem CID
854345

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 854345 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.679327  H Acceptors
H Donor LogD (pH = 5.5) -0.41871697 
LogD (pH = 7.4) -0.4128177  Log P -0.41274005 
Molar Refractivity 51.7015 cm3 Polarizability 18.841263 Å3
Polar Surface Area 83.8 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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