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14580-22-4 molecular structure
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1-(2-chlorophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one

ChemBase ID: 144659
Molecular Formular: C10H9ClN2O
Molecular Mass: 208.64426
Monoisotopic Mass: 208.0403406
SMILES and InChIs

SMILES:
CC1=NN(C(=O)C1)c1ccccc1Cl
Canonical SMILES:
CC1=NN(C(=O)C1)c1ccccc1Cl
InChI:
InChI=1S/C10H9ClN2O/c1-7-6-10(14)13(12-7)9-5-3-2-4-8(9)11/h2-5H,6H2,1H3
InChIKey:
CWESERWNUIUBJU-UHFFFAOYSA-N

Cite this record

CBID:144659 http://www.chembase.cn/molecule-144659.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chlorophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one
IUPAC Traditional name
2-(2-chlorophenyl)-5-methyl-4H-pyrazol-3-one
Synonyms
1-(2-Chlorophenyl)-3-methyl-2-pyrazolin-5-one
1-(2-Chlorophenyl)-3-methyl-2-pyrazolin-5-one
1-(2-Chlorophenyl)-3-methyl-1H-pyrazol-5(4H)-one
1-(2-氯苯基)-3-甲基-5-吡唑啉酮
CAS Number
14580-22-4
EC Number
238-623-7
MDL Number
MFCD00043809
PubChem SID
162238871
24879211
PubChem CID
84534

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.429831  H Acceptors
H Donor LogD (pH = 5.5) 2.1307454 
LogD (pH = 7.4) 2.130745  Log P 2.1307454 
Molar Refractivity 54.2973 cm3 Polarizability 20.78695 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
193-197 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Linear Formula
ClC6H4C3H2N2(O)CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 551279 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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