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210417-12-2 molecular structure
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4-(2-hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazole-1-carboximidamide

ChemBase ID: 41468
Molecular Formular: C7H12N4O2
Molecular Mass: 184.19578
Monoisotopic Mass: 184.09602564
SMILES and InChIs

SMILES:
n1(c(=O)c(c([nH]1)C)CCO)C(=N)N
Canonical SMILES:
OCCc1c(C)[nH]n(c1=O)C(=N)N
InChI:
InChI=1S/C7H12N4O2/c1-4-5(2-3-12)6(13)11(10-4)7(8)9/h10,12H,2-3H2,1H3,(H3,8,9)
InChIKey:
BUUBDDAVRQDZCO-UHFFFAOYSA-N

Cite this record

CBID:41468 http://www.chembase.cn/molecule-41468.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazole-1-carboximidamide
IUPAC Traditional name
4-(2-hydroxyethyl)-3-methyl-5-oxo-2H-pyrazole-1-carboximidamide
Synonyms
4-(2-Hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazole-1-carboximidamide
CAS Number
210417-12-2
MDL Number
MFCD03848520
PubChem SID
162046231
PubChem CID
380618

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 380618 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2467458  H Acceptors
H Donor LogD (pH = 5.5) -2.756175 
LogD (pH = 7.4) -2.9874134  Log P -2.016914 
Molar Refractivity 69.1842 cm3 Polarizability 17.57398 Å3
Polar Surface Area 102.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
204 - 206 °C expand Show data source
204-206°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
>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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