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882238-14-4 molecular structure
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3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid

ChemBase ID: 17376
Molecular Formular: C12H12N2O4
Molecular Mass: 248.23468
Monoisotopic Mass: 248.07970687
SMILES and InChIs

SMILES:
c1(c2cc([nH]n2)C(=O)O)c(ccc(c1)OC)OC
Canonical SMILES:
COc1ccc(c(c1)c1n[nH]c(c1)C(=O)O)OC
InChI:
InChI=1S/C12H12N2O4/c1-17-7-3-4-11(18-2)8(5-7)9-6-10(12(15)16)14-13-9/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKey:
WURQRAFRDPPKJG-UHFFFAOYSA-N

Cite this record

CBID:17376 http://www.chembase.cn/molecule-17376.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
5-(2,5-dimethoxyphenyl)-1H-pyrazole-3-carboxylic acid
IUPAC Traditional name
5-(2,5-dimethoxyphenyl)-2H-pyrazole-3-carboxylic acid
5-(2,5-dimethoxyphenyl)-1H-pyrazole-3-carboxylic acid
Synonyms
5-(2,5-Dimethoxy-phenyl)-2H-pyrazole-3-carboxylic acid
3-(2,5-Dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
5-(2,5-Dimethoxyphenyl)-1H-pyrazole-3-carboxylic acid
CAS Number
882238-14-4
890621-06-4
MDL Number
MFCD03030181
MFCD05170041
PubChem SID
160980683
PubChem CID
3161252

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1648273  H Acceptors
H Donor LogD (pH = 5.5) -0.738281 
LogD (pH = 7.4) -1.8787764  Log P 1.572747 
Molar Refractivity 64.5697 cm3 Polarizability 25.471655 Å3
Polar Surface Area 84.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
2.045 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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