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MFCD09040627 molecular structure
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ethyl 1-(3-cyanophenyl)-5-methyl-1H-pyrazole-4-carboxylate

ChemBase ID: 280066
Molecular Formular: C14H13N3O2
Molecular Mass: 255.27192
Monoisotopic Mass: 255.10077667
SMILES and InChIs

SMILES:
c1(c(n(nc1)c1cc(C#N)ccc1)C)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cnn(c1C)c1cccc(c1)C#N
InChI:
InChI=1S/C14H13N3O2/c1-3-19-14(18)13-9-16-17(10(13)2)12-6-4-5-11(7-12)8-15/h4-7,9H,3H2,1-2H3
InChIKey:
MKNUPIXJBOEBSB-UHFFFAOYSA-N

Cite this record

CBID:280066 http://www.chembase.cn/molecule-280066.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-(3-cyanophenyl)-5-methyl-1H-pyrazole-4-carboxylate
IUPAC Traditional name
ethyl 1-(3-cyanophenyl)-5-methylpyrazole-4-carboxylate
Synonyms
ethyl 1-(3-cyanophenyl)-5-methyl-1H-pyrazole-4-carboxylate
MDL Number
MFCD09040627
PubChem SID
180665597
PubChem CID
16228693

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87104 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228693 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4749937  LogD (pH = 7.4) 2.4750066 
Log P 2.4750068  Molar Refractivity 72.0649 cm3
Polarizability 27.267864 Å3 Polar Surface Area 67.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.651 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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