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1037816-85-5 molecular structure
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5-(4-phenylphenyl)-1H-pyrazole-3-carboxylic acid

ChemBase ID: 114061
Molecular Formular: C16H12N2O2
Molecular Mass: 264.27868
Monoisotopic Mass: 264.08987763
SMILES and InChIs

SMILES:
c1(cc(n[nH]1)c1ccc(cc1)c1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)c1[nH]nc(c1)c1ccc(cc1)c1ccccc1
InChI:
InChI=1S/C16H12N2O2/c19-16(20)15-10-14(17-18-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H,17,18)(H,19,20)
InChIKey:
ASSWJYJXKAHOPX-UHFFFAOYSA-N

Cite this record

CBID:114061 http://www.chembase.cn/molecule-114061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-phenylphenyl)-1H-pyrazole-3-carboxylic acid
3-(4-phenylphenyl)-1H-pyrazole-5-carboxylic acid
IUPAC Traditional name
5-(4-phenylphenyl)-1H-pyrazole-3-carboxylic acid
5-(4-phenylphenyl)-2H-pyrazole-3-carboxylic acid
Synonyms
5-Biphenyl-4-yl-1H-pyrazole-3-carboxylic acid
3-biphenyl-4-yl-1{H}-pyrazole-5-carboxylic acid
5-([1,1'-Biphenyl]-4-yl)-1H-pyrazole-3-carboxylic acid
CAS Number
1037816-85-5
MDL Number
MFCD03030190
MFCD05170072
PubChem SID
162099474
PubChem CID
3880862

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1672134  H Acceptors
H Donor LogD (pH = 5.5) 1.2260374 
LogD (pH = 7.4) 0.08408231  Log P 3.5353148 
Molar Refractivity 76.7795 cm3 Polarizability 31.423737 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
4.058 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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