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MFCD13562921 molecular structure
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1-phenyl-3-(pyrrolidin-2-yl)-1H-pyrazole

ChemBase ID: 50311
Molecular Formular: C13H15N3
Molecular Mass: 213.2783
Monoisotopic Mass: 213.1265975
SMILES and InChIs

SMILES:
n1n(ccc1C1NCCC1)c1ccccc1
Canonical SMILES:
C1CNC(C1)c1ccn(n1)c1ccccc1
InChI:
InChI=1S/C13H15N3/c1-2-5-11(6-3-1)16-10-8-13(15-16)12-7-4-9-14-12/h1-3,5-6,8,10,12,14H,4,7,9H2
InChIKey:
WJHGWYMRTDYVBH-UHFFFAOYSA-N

Cite this record

CBID:50311 http://www.chembase.cn/molecule-50311.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-3-(pyrrolidin-2-yl)-1H-pyrazole
IUPAC Traditional name
1-phenyl-3-(pyrrolidin-2-yl)pyrazole
Synonyms
1-Phenyl-3-[(2R)pyrrolidinyl]-1H-pyrazole
MDL Number
MFCD13562921
PubChem SID
162055074
PubChem CID
56832283

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 56832283 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.811253  LogD (pH = 7.4) 0.46477446 
Log P 2.3166387  Molar Refractivity 64.4318 cm3
Polarizability 25.605862 Å3 Polar Surface Area 29.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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