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114936-20-8 molecular structure
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(E)-(ethyl N-[(E)-5-amino-1-methyl-1H-pyrazole-4-carbonyl]ethenecarbohydrazonate)

ChemBase ID: 40856
Molecular Formular: C9H15N5O2
Molecular Mass: 225.2477
Monoisotopic Mass: 225.12257475
SMILES and InChIs

SMILES:
c1(c(n(nc1)C)N)C(=O)N/N=C(/OCC)\C
Canonical SMILES:
CCO/C(=N/NC(=O)c1cnn(c1N)C)/C
InChI:
InChI=1S/C9H15N5O2/c1-4-16-6(2)12-13-9(15)7-5-11-14(3)8(7)10/h5H,4,10H2,1-3H3,(H,13,15)/b12-6+
InChIKey:
LKBDLUGBWAFBBL-WUXMJOGZSA-N

Cite this record

CBID:40856 http://www.chembase.cn/molecule-40856.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(E)-(ethyl N-[(E)-5-amino-1-methyl-1H-pyrazole-4-carbonyl]ethenecarbohydrazonate)
IUPAC Traditional name
(E)-(ethyl N-[(E)-5-amino-1-methylpyrazole-4-carbonyl]ethenecarbohydrazonate)
Synonyms
ethyl N-[(5-amino-1-methyl-1H-pyrazol-4-yl)carbonyl]ethanehydrazonoate
Ethyl N-[(5-amino-1-methyl-1H-pyrazol-4-yl)-carbonyl]ethanehydrazonoate
CAS Number
114936-20-8
MDL Number
MFCD05021852
PubChem SID
162045619
PubChem CID
9581598

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9581598 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.648643  H Acceptors
H Donor LogD (pH = 5.5) -0.13849723 
LogD (pH = 7.4) -0.14026734  Log P -0.13809867 
Molar Refractivity 70.8809 cm3 Polarizability 21.7537 Å3
Polar Surface Area 94.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
199 - 201 °C expand Show data source
199-201°C expand Show data source
Storage Warning
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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INTERNET

INTERNET

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