Home > Compound List > Compound details
MFCD17167192 molecular structure
click picture or here to close

1-(5-chloropentyl)-4-methyl-1H-pyrazole hydrochloride

ChemBase ID: 270023
Molecular Formular: C9H16Cl2N2
Molecular Mass: 223.14274
Monoisotopic Mass: 222.06905388
SMILES and InChIs

SMILES:
n1n(cc(c1)C)CCCCCCl.Cl
Canonical SMILES:
ClCCCCCn1ncc(c1)C.Cl
InChI:
InChI=1S/C9H15ClN2.ClH/c1-9-7-11-12(8-9)6-4-2-3-5-10;/h7-8H,2-6H2,1H3;1H
InChIKey:
BGLBTADGZNLOFI-UHFFFAOYSA-N

Cite this record

CBID:270023 http://www.chembase.cn/molecule-270023.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-chloropentyl)-4-methyl-1H-pyrazole hydrochloride
IUPAC Traditional name
1-(5-chloropentyl)-4-methylpyrazole hydrochloride
Synonyms
1-(5-chloropentyl)-4-methyl-1H-pyrazole hydrochloride
MDL Number
MFCD17167192
PubChem SID
164325933
PubChem CID
50988169

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68680 external link Add to cart Please log in.
Data Source Data ID
PubChem 50988169 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.600784  LogD (pH = 7.4) 2.6009066 
Log P 2.6009083  Molar Refractivity 63.4569 cm3
Polarizability 19.84762 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.355 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle