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637318-31-1 molecular structure
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5-[5-(ethoxycarbonyl)-3-methyl-1H-pyrazol-1-yl]-2-methoxybenzoic acid

ChemBase ID: 806465
Molecular Formular: C15H16N2O5
Molecular Mass: 304.29794
Monoisotopic Mass: 304.10592162
SMILES and InChIs

SMILES:
c1(C(=O)O)c(ccc(c1)n1nc(cc1C(=O)OCC)C)OC
Canonical SMILES:
CCOC(=O)c1cc(nn1c1ccc(c(c1)C(=O)O)OC)C
InChI:
InChI=1S/C15H16N2O5/c1-4-22-15(20)12-7-9(2)16-17(12)10-5-6-13(21-3)11(8-10)14(18)19/h5-8H,4H2,1-3H3,(H,18,19)
InChIKey:
JRLVKJBUSKPFQW-UHFFFAOYSA-N

Cite this record

CBID:806465 http://www.chembase.cn/molecule-806465.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[5-(ethoxycarbonyl)-3-methyl-1H-pyrazol-1-yl]-2-methoxybenzoic acid
IUPAC Traditional name
5-[5-(ethoxycarbonyl)-3-methylpyrazol-1-yl]-2-methoxybenzoic acid
Synonyms
5-(5-(ETHOXYCARBONYL)-3-METHYL-1H-PYRAZOL-1-YL)-2-METHOXYBENZOIC ACID
CAS Number
637318-31-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O24124 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O24124 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5585985  H Acceptors
H Donor LogD (pH = 5.5) 0.03361209 
LogD (pH = 7.4) -1.3869976  Log P 1.9706322 
Molar Refractivity 79.382 cm3 Polarizability 30.335844 Å3
Polar Surface Area 90.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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