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MFCD01765432 molecular structure
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3-tert-butyl-1-[(4-fluorophenyl)methyl]-1H-pyrazole-5-carbonyl chloride

ChemBase ID: 100154
Molecular Formular: C15H16ClFN2O
Molecular Mass: 294.7517432
Monoisotopic Mass: 294.09351904
SMILES and InChIs

SMILES:
n1c(cc(n1Cc1ccc(cc1)F)C(=O)Cl)C(C)(C)C
Canonical SMILES:
Fc1ccc(cc1)Cn1nc(cc1C(=O)Cl)C(C)(C)C
InChI:
InChI=1S/C15H16ClFN2O/c1-15(2,3)13-8-12(14(16)20)19(18-13)9-10-4-6-11(17)7-5-10/h4-8H,9H2,1-3H3
InChIKey:
AZVNJOVKSCYGHC-UHFFFAOYSA-N

Cite this record

CBID:100154 http://www.chembase.cn/molecule-100154.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-tert-butyl-1-[(4-fluorophenyl)methyl]-1H-pyrazole-5-carbonyl chloride
IUPAC Traditional name
5-tert-butyl-2-[(4-fluorophenyl)methyl]pyrazole-3-carbonyl chloride
Synonyms
3-tert-Butyl-1-(4-fluorobenzyl)-1H-pyrazole-5-carbonyl chloride 97%
MDL Number
MFCD01765432
PubChem SID
162086268
PubChem CID
2773446

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2773446 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3100767  LogD (pH = 7.4) 4.310101 
Log P 4.310101  Molar Refractivity 89.0765 cm3
Polarizability 29.231543 Å3 Polar Surface Area 34.89 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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