Home > Compound List > Compound details
1136-60-3 molecular structure
click picture or here to close

(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methanol

ChemBase ID: 113334
Molecular Formular: C11H11ClN2O
Molecular Mass: 222.67084
Monoisotopic Mass: 222.05599066
SMILES and InChIs

SMILES:
n1(c(c(c(n1)C)CO)Cl)c1ccccc1
Canonical SMILES:
OCc1c(C)nn(c1Cl)c1ccccc1
InChI:
InChI=1S/C11H11ClN2O/c1-8-10(7-15)11(12)14(13-8)9-5-3-2-4-6-9/h2-6,15H,7H2,1H3
InChIKey:
MOMLHNYGSVMETK-UHFFFAOYSA-N

Cite this record

CBID:113334 http://www.chembase.cn/molecule-113334.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methanol
IUPAC Traditional name
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methanol
Synonyms
(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methanol
(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-methanol
CAS Number
1136-60-3
MDL Number
MFCD00514523
PubChem SID
162097968
PubChem CID
940312

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 940312 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.250904  H Acceptors
H Donor LogD (pH = 5.5) 1.7420552 
LogD (pH = 7.4) 1.742139  Log P 1.74214 
Molar Refractivity 60.633 cm3 Polarizability 23.530054 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
89 - 91°C expand Show data source
Partition Coefficient
2.267 expand Show data source
Hydrophobicity(logP)
2.307 expand Show data source
Purity
95% expand Show data source
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