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MFCD03030342 molecular structure
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4-[5-amino-4-(ethoxycarbonyl)-1H-pyrazol-1-yl]benzoic acid

ChemBase ID: 240021
Molecular Formular: C13H13N3O4
Molecular Mass: 275.26002
Monoisotopic Mass: 275.09060591
SMILES and InChIs

SMILES:
c1(c(cnn1c1ccc(C(=O)O)cc1)C(=O)OCC)N
Canonical SMILES:
CCOC(=O)c1cnn(c1N)c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C13H13N3O4/c1-2-20-13(19)10-7-15-16(11(10)14)9-5-3-8(4-6-9)12(17)18/h3-7H,2,14H2,1H3,(H,17,18)
InChIKey:
VKZHLZVPPYNFLB-UHFFFAOYSA-N

Cite this record

CBID:240021 http://www.chembase.cn/molecule-240021.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[5-amino-4-(ethoxycarbonyl)-1H-pyrazol-1-yl]benzoic acid
IUPAC Traditional name
4-[5-amino-4-(ethoxycarbonyl)pyrazol-1-yl]benzoic acid
Synonyms
4-[5-amino-4-(ethoxycarbonyl)-1H-pyrazol-1-yl]benzoic acid
MDL Number
MFCD03030342
PubChem SID
164295931
PubChem CID
16740652

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-111000 external link Add to cart Please log in.
Data Source Data ID
PubChem 16740652 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5504484  H Acceptors
H Donor LogD (pH = 5.5) 0.9916542 
LogD (pH = 7.4) -0.7812758  Log P 1.9872972 
Molar Refractivity 72.4035 cm3 Polarizability 27.189907 Å3
Polar Surface Area 107.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.681 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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