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890652-02-5 molecular structure
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5-methyl-1-propyl-1H-pyrazole-4-carbaldehyde

ChemBase ID: 16590
Molecular Formular: C8H12N2O
Molecular Mass: 152.19368
Monoisotopic Mass: 152.09496301
SMILES and InChIs

SMILES:
n1(c(c(cn1)C=O)C)CCC
Canonical SMILES:
Cc1c(C=O)cnn1CCC
InChI:
InChI=1S/C8H12N2O/c1-3-4-10-7(2)8(6-11)5-9-10/h5-6H,3-4H2,1-2H3
InChIKey:
AUAXPAUSORRXAT-UHFFFAOYSA-N

Cite this record

CBID:16590 http://www.chembase.cn/molecule-16590.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-1-propyl-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
5-methyl-1-propylpyrazole-4-carbaldehyde
Synonyms
5-Methyl-1-propyl-1H-pyrazole-4-carbaldehyde
4-Formyl-5-methyl-1-propyl-1H-pyrazole
5-Methyl-1-propyl-1H-pyrazole-4-carboxaldehyde
CAS Number
890652-02-5
MDL Number
MFCD02855988
PubChem SID
160979897
PubChem CID
1149978

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1924311  LogD (pH = 7.4) 1.192499 
Log P 1.1924999  Molar Refractivity 55.9677 cm3
Polarizability 16.248337 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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