Home > Compound List > Compound details
1150164-28-5 molecular structure
click picture or here to close

methyl 1-(5-bromopyridin-2-yl)-5-tert-butyl-1H-pyrazole-4-carboxylate

ChemBase ID: 290724
Molecular Formular: C14H16BrN3O2
Molecular Mass: 338.19974
Monoisotopic Mass: 337.04258877
SMILES and InChIs

SMILES:
O=C(c1c(C(C)(C)C)n(c2ncc(Br)cc2)nc1)OC
Canonical SMILES:
COC(=O)c1cnn(c1C(C)(C)C)c1ccc(cn1)Br
InChI:
InChI=1S/C14H16BrN3O2/c1-14(2,3)12-10(13(19)20-4)8-17-18(12)11-6-5-9(15)7-16-11/h5-8H,1-4H3
InChIKey:
SIWZTEGEKNCSPV-UHFFFAOYSA-N

Cite this record

CBID:290724 http://www.chembase.cn/molecule-290724.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1-(5-bromopyridin-2-yl)-5-tert-butyl-1H-pyrazole-4-carboxylate
IUPAC Traditional name
methyl 1-(5-bromopyridin-2-yl)-5-tert-butylpyrazole-4-carboxylate
Synonyms
Methyl 1-(5-bromopyridin-2-yl)-5-(tert-butyl)-1H-pyrazole-4-carboxylate
CAS Number
1150164-28-5
PubChem SID
180676255
PubChem CID
46739254

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230044 Please log in.
Data Source Data ID
PubChem 46739254 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6731298  LogD (pH = 7.4) 3.6731362 
Log P 3.6731365  Molar Refractivity 80.7678 cm3
Polarizability 30.40257 Å3 Polar Surface Area 57.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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