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933778-28-0 molecular structure
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3-methyl-1-propyl-1H-pyrazole-4-carbaldehyde

ChemBase ID: 283456
Molecular Formular: C8H12N2O
Molecular Mass: 152.19368
Monoisotopic Mass: 152.09496301
SMILES and InChIs

SMILES:
c1(c(nn(c1)CCC)C)C=O
Canonical SMILES:
CCCn1cc(c(n1)C)C=O
InChI:
InChI=1S/C8H12N2O/c1-3-4-10-5-8(6-11)7(2)9-10/h5-6H,3-4H2,1-2H3
InChIKey:
NKYSSXDPPXGAIW-UHFFFAOYSA-N

Cite this record

CBID:283456 http://www.chembase.cn/molecule-283456.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1-propyl-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
3-methyl-1-propylpyrazole-4-carbaldehyde
Synonyms
3-methyl-1-propyl-1H-pyrazole-4-carbaldehyde
CAS Number
933778-28-0
MDL Number
MFCD02766893
PubChem SID
180668987
PubChem CID
19620841

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19620841 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1241015  LogD (pH = 7.4) 1.1243061 
Log P 1.1243087  Molar Refractivity 55.4095 cm3
Polarizability 16.246809 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.324 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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