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1001779-87-8 molecular structure
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1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

ChemBase ID: 43191
Molecular Formular: C13H14N2O3
Molecular Mass: 246.26186
Monoisotopic Mass: 246.10044232
SMILES and InChIs

SMILES:
n1(nc(c(c1C)C(=O)O)C)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)n1nc(c(c1C)C(=O)O)C
InChI:
InChI=1S/C13H14N2O3/c1-8-12(13(16)17)9(2)15(14-8)10-4-6-11(18-3)7-5-10/h4-7H,1-3H3,(H,16,17)
InChIKey:
FCLXEGXXPRUTQZ-UHFFFAOYSA-N

Cite this record

CBID:43191 http://www.chembase.cn/molecule-43191.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
IUPAC Traditional name
1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
Synonyms
4-Carboxy-3,5-dimethyl-1-(4-methoxyphenyl)-1H-pyrazole
4-(4-Carboxy-3,5-dimethyl-1H-pyrazol-1-yl)anisole
3,5-Dimethyl-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid
1-(4-Methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CAS Number
1001779-87-8
MDL Number
MFCD08310579
PubChem SID
162047954
PubChem CID
8079206

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2204847  H Acceptors
H Donor LogD (pH = 5.5) -0.55355334 
LogD (pH = 7.4) -1.582044  Log P 1.4702111 
Molar Refractivity 67.8803 cm3 Polarizability 25.78494 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180 - 183 °C expand Show data source
180-183°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
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

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PATENTS

PATENTS

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INTERNET

INTERNET

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