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562803-63-8 molecular structure
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methyl 3-(1H-pyrazol-1-ylmethyl)benzoate

ChemBase ID: 101376
Molecular Formular: C12H12N2O2
Molecular Mass: 216.23588
Monoisotopic Mass: 216.08987763
SMILES and InChIs

SMILES:
n1(nccc1)Cc1cc(C(=O)OC)ccc1
Canonical SMILES:
COC(=O)c1cccc(c1)Cn1cccn1
InChI:
InChI=1S/C12H12N2O2/c1-16-12(15)11-5-2-4-10(8-11)9-14-7-3-6-13-14/h2-8H,9H2,1H3
InChIKey:
DWRSIYURKMHQLF-UHFFFAOYSA-N

Cite this record

CBID:101376 http://www.chembase.cn/molecule-101376.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(1H-pyrazol-1-ylmethyl)benzoate
IUPAC Traditional name
methyl 3-(pyrazol-1-ylmethyl)benzoate
Synonyms
methyl 3-(1H-pyrazol-1-ylmethyl)benzoate
CAS Number
562803-63-8
MDL Number
MFCD02253850
PubChem SID
162087533
PubChem CID
18525880

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 18525880 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1289327  LogD (pH = 7.4) 2.1290543 
Log P 2.129056  Molar Refractivity 71.5993 cm3
Polarizability 22.910149 Å3 Polar Surface Area 44.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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