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436086-89-4 molecular structure
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4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzaldehyde

ChemBase ID: 11655
Molecular Formular: C12H12N2O2
Molecular Mass: 216.23588
Monoisotopic Mass: 216.08987763
SMILES and InChIs

SMILES:
c1(Cn2nccc2)c(ccc(c1)C=O)OC
Canonical SMILES:
COc1ccc(cc1Cn1cccn1)C=O
InChI:
InChI=1S/C12H12N2O2/c1-16-12-4-3-10(9-15)7-11(12)8-14-6-2-5-13-14/h2-7,9H,8H2,1H3
InChIKey:
KLYOPVOHCSPLEG-UHFFFAOYSA-N

Cite this record

CBID:11655 http://www.chembase.cn/molecule-11655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzaldehyde
IUPAC Traditional name
4-methoxy-3-(pyrazol-1-ylmethyl)benzaldehyde
Synonyms
4-Methoxy-3-pyrazol-1-ylmethyl-benzaldehyde
4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzaldehyde
CAS Number
436086-89-4
MDL Number
MFCD03074493
PubChem SID
160974962
PubChem CID
795473

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 795473 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6802871  LogD (pH = 7.4) 1.6804085 
Log P 1.68041  Molar Refractivity 72.6212 cm3
Polarizability 22.903318 Å3 Polar Surface Area 44.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.852 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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