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1211465-56-3 molecular structure
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4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine dihydrochloride

ChemBase ID: 55334
Molecular Formular: C10H19Cl2N3
Molecular Mass: 252.18396
Monoisotopic Mass: 251.09560298
SMILES and InChIs

SMILES:
n1(ncc(c1)C)CC1CCNCC1.Cl.Cl
Canonical SMILES:
Cc1cnn(c1)CC1CCNCC1.Cl.Cl
InChI:
InChI=1S/C10H17N3.2ClH/c1-9-6-12-13(7-9)8-10-2-4-11-5-3-10;;/h6-7,10-11H,2-5,8H2,1H3;2*1H
InChIKey:
DQTSJYPJSZUOLH-UHFFFAOYSA-N

Cite this record

CBID:55334 http://www.chembase.cn/molecule-55334.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine dihydrochloride
IUPAC Traditional name
4-[(4-methylpyrazol-1-yl)methyl]piperidine dihydrochloride
Synonyms
4-[(4-Methyl-1H-pyrazol-1-yl)methyl]piperidine dihydrochloride
CAS Number
1211465-56-3
MDL Number
MFCD16039357
PubChem SID
162060097
PubChem CID
50944324

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 50944324 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.2127087  LogD (pH = 7.4) -1.7531544 
Log P 1.0188862  Molar Refractivity 64.977 cm3
Polarizability 20.666468 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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