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MFCD06803014 molecular structure
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4-(1H-pyrazol-4-yl)benzoic acid

ChemBase ID: 90856
Molecular Formular: C10H8N2O2
Molecular Mass: 188.18272
Monoisotopic Mass: 188.05857751
SMILES and InChIs

SMILES:
n1cc(c[nH]1)c1ccc(cc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(cc1)c1c[nH]nc1
InChI:
InChI=1S/C10H8N2O2/c13-10(14)8-3-1-7(2-4-8)9-5-11-12-6-9/h1-6H,(H,11,12)(H,13,14)
InChIKey:
ZGICHEMKLPXWPZ-UHFFFAOYSA-N

Cite this record

CBID:90856 http://www.chembase.cn/molecule-90856.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1H-pyrazol-4-yl)benzoic acid
IUPAC Traditional name
4-(1H-pyrazol-4-yl)benzoic acid
Synonyms
4-(4-Carboxyphenyl)-1H-pyrazole
4-(1H-Pyrazol-4-yl)benzoic acid 97%
MDL Number
MFCD06803014
PubChem SID
162077565
PubChem CID
23005001

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 23005001 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9950573  H Acceptors
H Donor LogD (pH = 5.5) 0.064998604 
LogD (pH = 7.4) -1.5813928  Log P 1.5822381 
Molar Refractivity 52.1378 cm3 Polarizability 20.405657 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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