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136678-93-8 molecular structure
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1,3-dimethyl-1H-pyrazole-5-carboxamide

ChemBase ID: 74038
Molecular Formular: C6H9N3O
Molecular Mass: 139.15516
Monoisotopic Mass: 139.07456192
SMILES and InChIs

SMILES:
n1c(cc(n1C)C(=O)N)C
Canonical SMILES:
Cn1nc(cc1C(=O)N)C
InChI:
InChI=1S/C6H9N3O/c1-4-3-5(6(7)10)9(2)8-4/h3H,1-2H3,(H2,7,10)
InChIKey:
RKOPPJWNONMZGZ-UHFFFAOYSA-N

Cite this record

CBID:74038 http://www.chembase.cn/molecule-74038.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dimethyl-1H-pyrazole-5-carboxamide
IUPAC Traditional name
2,5-dimethylpyrazole-3-carboxamide
Synonyms
1,3-Dimethyl-1H-pyrazole-5-carboxamide
CAS Number
136678-93-8
MDL Number
MFCD00833259
PubChem SID
162038957
PubChem CID
2736302

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736302 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.994386  H Acceptors
H Donor LogD (pH = 5.5) -0.6970126 
LogD (pH = 7.4) -0.6968841  Log P -0.69688255 
Molar Refractivity 48.5088 cm3 Polarizability 13.548276 Å3
Polar Surface Area 60.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
164°C expand Show data source
Storage Warning
Irritant 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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