Home > Compound List > Compound details
1170123-76-8 molecular structure
click picture or here to close

3-cyclopropyl-1-ethyl-1H-pyrazole-5-carboxylic acid

ChemBase ID: 31953
Molecular Formular: C9H12N2O2
Molecular Mass: 180.20378
Monoisotopic Mass: 180.08987763
SMILES and InChIs

SMILES:
c1(n(nc(c1)C1CC1)CC)C(=O)O
Canonical SMILES:
CCn1nc(cc1C(=O)O)C1CC1
InChI:
InChI=1S/C9H12N2O2/c1-2-11-8(9(12)13)5-7(10-11)6-3-4-6/h5-6H,2-4H2,1H3,(H,12,13)
InChIKey:
BZNYNHBRKZQZHZ-UHFFFAOYSA-N

Cite this record

CBID:31953 http://www.chembase.cn/molecule-31953.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-cyclopropyl-1-ethyl-1H-pyrazole-5-carboxylic acid
IUPAC Traditional name
5-cyclopropyl-2-ethylpyrazole-3-carboxylic acid
Synonyms
3-cyclopropyl-1-ethyl-1H-pyrazole-5-carboxylic acid
5-Cyclopropyl-2-ethyl-2H-pyrazole-3-carboxylic acid
CAS Number
1170123-76-8
MDL Number
MFCD09473407
PubChem SID
160995260
PubChem CID
25220763

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25220763 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2998986  H Acceptors
H Donor LogD (pH = 5.5) -0.95875996 
LogD (pH = 7.4) -2.184342  Log P 1.2466643 
Molar Refractivity 58.8344 cm3 Polarizability 17.839064 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.503 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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