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100957-85-5 molecular structure
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1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid

ChemBase ID: 86544
Molecular Formular: C15H18N2O2
Molecular Mass: 258.31562
Monoisotopic Mass: 258.13682783
SMILES and InChIs

SMILES:
n1(c(cc(n1)C(C)(C)C)C(=O)O)Cc1ccccc1
Canonical SMILES:
OC(=O)c1cc(nn1Cc1ccccc1)C(C)(C)C
InChI:
InChI=1S/C15H18N2O2/c1-15(2,3)13-9-12(14(18)19)17(16-13)10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,18,19)
InChIKey:
IJXYLILRNVOJNF-UHFFFAOYSA-N

Cite this record

CBID:86544 http://www.chembase.cn/molecule-86544.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid
IUPAC Traditional name
2-benzyl-5-tert-butylpyrazole-3-carboxylic acid
Synonyms
1-Benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid
1-benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxylic acid
CAS Number
100957-85-5
MDL Number
MFCD02090479
PubChem SID
162073660
PubChem CID
2744515

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2744515 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2911794  H Acceptors
H Donor LogD (pH = 5.5) 1.4247795 
LogD (pH = 7.4) 0.20223223  Log P 3.6340697 
Molar Refractivity 85.0016 cm3 Polarizability 28.109257 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant 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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