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6631-89-6 molecular structure
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3-tert-butyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

ChemBase ID: 87535
Molecular Formular: C13H16N2O
Molecular Mass: 216.27894
Monoisotopic Mass: 216.12626314
SMILES and InChIs

SMILES:
N1=C(C(C)(C)C)CC(=O)N1c1ccccc1
Canonical SMILES:
CC(C1=NN(C(=O)C1)c1ccccc1)(C)C
InChI:
InChI=1S/C13H16N2O/c1-13(2,3)11-9-12(16)15(14-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKey:
NOSULZKBEJXMKJ-UHFFFAOYSA-N

Cite this record

CBID:87535 http://www.chembase.cn/molecule-87535.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-tert-butyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
IUPAC Traditional name
5-tert-butyl-2-phenyl-4H-pyrazol-3-one
Synonyms
3-tert-Butyl-1-phenyl-1H-pyrazol-5(4H)-one
5-tert-Butyl-2,4-dihydro-3H-pyrazol-3-one
3-tert-Butyl-1-phenyl-2-pyrazolin-5-one
3-叔-丁基-1-苯基-2-吡唑啉-5-酮
CAS Number
6631-89-6
MDL Number
MFCD00051762
Beilstein Number
4804384
PubChem SID
162074575
PubChem CID
245718

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 245718 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.042646  H Acceptors
H Donor LogD (pH = 5.5) 3.326237 
LogD (pH = 7.4) 3.326236  Log P 3.326237 
Molar Refractivity 63.1949 cm3 Polarizability 24.40497 Å3
Polar Surface Area 32.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108-113°C expand Show data source
Storage Warning
Irritant expand Show data source
TSCA Listed
expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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