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MFCD01765433 molecular structure
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3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carbonyl chloride

ChemBase ID: 73701
Molecular Formular: C18H23ClN2O
Molecular Mass: 318.84102
Monoisotopic Mass: 318.14989105
SMILES and InChIs

SMILES:
n1c(C(C)(C)C)cc(n1Cc1c(cc(cc1C)C)C)C(=O)Cl
Canonical SMILES:
Cc1cc(C)c(c(c1)C)Cn1nc(cc1C(=O)Cl)C(C)(C)C
InChI:
InChI=1S/C18H23ClN2O/c1-11-7-12(2)14(13(3)8-11)10-21-15(17(19)22)9-16(20-21)18(4,5)6/h7-9H,10H2,1-6H3
InChIKey:
KSZFFPZMXJLMBI-UHFFFAOYSA-N

Cite this record

CBID:73701 http://www.chembase.cn/molecule-73701.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carbonyl chloride
IUPAC Traditional name
5-tert-butyl-2-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carbonyl chloride
Synonyms
3-tert-Butyl-1-(2,4,6-trimethylbenzyl)-1H-pyrazole-5-carbonyl chloride
MDL Number
MFCD01765433
PubChem SID
162038620
PubChem CID
2735698

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 2735698 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.707639  LogD (pH = 7.4) 5.707663 
Log P 5.7076635  Molar Refractivity 103.9837 cm3
Polarizability 34.821117 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
89-91°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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INTERNET

INTERNET

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