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31729-24-5 molecular structure
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1-(2-chlorophenyl)-4-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]piperazine

ChemBase ID: 127257
Molecular Formular: C16H21ClN4
Molecular Mass: 304.81774
Monoisotopic Mass: 304.14547437
SMILES and InChIs

SMILES:
Clc1ccccc1N1CCN(CCc2cn(nc2)C)CC1
Canonical SMILES:
Cn1ncc(c1)CCN1CCN(CC1)c1ccccc1Cl
InChI:
InChI=1S/C16H21ClN4/c1-19-13-14(12-18-19)6-7-20-8-10-21(11-9-20)16-5-3-2-4-15(16)17/h2-5,12-13H,6-11H2,1H3
InChIKey:
WBFVWQJVMMIQFI-UHFFFAOYSA-N

Cite this record

CBID:127257 http://www.chembase.cn/molecule-127257.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chlorophenyl)-4-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]piperazine
IUPAC Traditional name
enpiprazole
Synonyms
Enpiprazole
CAS Number
31729-24-5
PubChem SID
162221578
PubChem CID
208921
Chemspider ID
181017
Unique Ingredient Identifier
78G92X9EH7
Wikipedia Title
Enpiprazole

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3004894  LogD (pH = 7.4) 2.7724159 
Log P 2.9734483  Molar Refractivity 99.6125 cm3
Polarizability 33.265057 Å3 Polar Surface Area 24.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
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Legal Status
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DETAILS

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REFERENCES

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PATENTS

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