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MFCD12195710 molecular structure
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1-(1-methyl-1H-pyrazol-4-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

ChemBase ID: 270828
Molecular Formular: C8H7N3O2
Molecular Mass: 177.16008
Monoisotopic Mass: 177.05382648
SMILES and InChIs

SMILES:
c1(N2C(=O)C=CC2=O)cn(nc1)C
Canonical SMILES:
O=C1C=CC(=O)N1c1cnn(c1)C
InChI:
InChI=1S/C8H7N3O2/c1-10-5-6(4-9-10)11-7(12)2-3-8(11)13/h2-5H,1H3
InChIKey:
DFBVVTWZBAPQJN-UHFFFAOYSA-N

Cite this record

CBID:270828 http://www.chembase.cn/molecule-270828.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-methyl-1H-pyrazol-4-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
IUPAC Traditional name
1-(1-methylpyrazol-4-yl)pyrrole-2,5-dione
Synonyms
1-(1-methyl-1H-pyrazol-4-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
MDL Number
MFCD12195710
PubChem SID
164326738
PubChem CID
43535122

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69961 external link Add to cart Please log in.
Data Source Data ID
PubChem 43535122 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.3264252  LogD (pH = 7.4) -0.32640857 
Log P -0.32640836  Molar Refractivity 56.9291 cm3
Polarizability 16.636992 Å3 Polar Surface Area 55.2 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
151 - 153°C expand Show data source
Hydrophobicity(logP)
-0.294 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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