Home > Compound List > Compound details
374913-86-7 molecular structure
click picture or here to close

2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

ChemBase ID: 16474
Molecular Formular: C7H9ClN2O2
Molecular Mass: 188.61156
Monoisotopic Mass: 188.03525522
SMILES and InChIs

SMILES:
n1(c(c(c(n1)C)Cl)C)CC(=O)O
Canonical SMILES:
OC(=O)Cn1nc(c(c1C)Cl)C
InChI:
InChI=1S/C7H9ClN2O2/c1-4-7(8)5(2)10(9-4)3-6(11)12/h3H2,1-2H3,(H,11,12)
InChIKey:
PSXIFNAQYKUAOF-UHFFFAOYSA-N

Cite this record

CBID:16474 http://www.chembase.cn/molecule-16474.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid
IUPAC Traditional name
(4-chloro-3,5-dimethylpyrazol-1-yl)acetic acid
Synonyms
2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid
(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid
(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-acetic acid
CAS Number
374913-86-7
MDL Number
MFCD01114908
PubChem SID
160979781
PubChem CID
919266

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3737426  H Acceptors
H Donor LogD (pH = 5.5) -1.3778313 
LogD (pH = 7.4) -2.6139205  Log P 0.504207 
Molar Refractivity 55.592 cm3 Polarizability 16.897078 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)
Melting Point
239 - 241°C expand Show data source
Partition Coefficient
0.494 expand Show data source
Hydrophobicity(logP)
1.329 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
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