Home > Compound List > Compound details
957487-29-5 molecular structure
click picture or here to close

2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetic acid

ChemBase ID: 33675
Molecular Formular: C7H8F2N2O2
Molecular Mass: 190.1474264
Monoisotopic Mass: 190.05538395
SMILES and InChIs

SMILES:
n1n(c(cc1C(F)F)C)CC(=O)O
Canonical SMILES:
FC(c1cc(n(n1)CC(=O)O)C)F
InChI:
InChI=1S/C7H8F2N2O2/c1-4-2-5(7(8)9)10-11(4)3-6(12)13/h2,7H,3H2,1H3,(H,12,13)
InChIKey:
ZHCDOVBRCTYUSV-UHFFFAOYSA-N

Cite this record

CBID:33675 http://www.chembase.cn/molecule-33675.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetic acid
IUPAC Traditional name
[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetic acid
Synonyms
[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetic acid
2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetic acid
[3-(Difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-acetic acid
CAS Number
957487-29-5
MDL Number
MFCD03419677
PubChem SID
160996982
PubChem CID
6485412

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6485412 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5035434  H Acceptors
H Donor LogD (pH = 5.5) -1.3666651 
LogD (pH = 7.4) -2.7505834  Log P 0.62469465 
Molar Refractivity 50.926 cm3 Polarizability 14.725884 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)
0.325 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