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306937-02-0 molecular structure
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3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-1H-pyrazole-5-carboxylic acid

ChemBase ID: 82175
Molecular Formular: C15H16Cl2N2O2
Molecular Mass: 327.20574
Monoisotopic Mass: 326.05888312
SMILES and InChIs

SMILES:
n1c(cc(n1Cc1ccc(cc1Cl)Cl)C(=O)O)C(C)(C)C
Canonical SMILES:
Clc1ccc(c(c1)Cl)Cn1nc(cc1C(=O)O)C(C)(C)C
InChI:
InChI=1S/C15H16Cl2N2O2/c1-15(2,3)13-7-12(14(20)21)19(18-13)8-9-4-5-10(16)6-11(9)17/h4-7H,8H2,1-3H3,(H,20,21)
InChIKey:
VQNZMDMWUNBVGO-UHFFFAOYSA-N

Cite this record

CBID:82175 http://www.chembase.cn/molecule-82175.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-1H-pyrazole-5-carboxylic acid
IUPAC Traditional name
5-tert-butyl-2-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylic acid
Synonyms
3-(tert-Butyl)-5-carboxy-1-(2,4-dichlorobenzyl)-1H-pyrazole
1-{[3-(tert-Butyl)-5-carboxy-1H-pyrazol-1-yl]methyl}-2,4-dichlorobenzene
3-(tert-Butyl)-1-(2,4-dichlorobenzyl)-1H-pyrazole-5-carboxylic acid
CAS Number
306937-02-0
MDL Number
MFCD01571367
PubChem SID
162069294
PubChem CID
2735666

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 2735666 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2911274  H Acceptors
H Donor LogD (pH = 5.5) 2.6328366 
LogD (pH = 7.4) 1.4103147  Log P 4.842159 
Molar Refractivity 94.6112 cm3 Polarizability 31.915794 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
145-148°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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