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13102-34-6 molecular structure
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1-(2,5-dichlorophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one

ChemBase ID: 58403
Molecular Formular: C10H8Cl2N2O
Molecular Mass: 243.08932
Monoisotopic Mass: 242.00136825
SMILES and InChIs

SMILES:
N1(C(=O)CC(=N1)C)c1c(ccc(c1)Cl)Cl
Canonical SMILES:
CC1=NN(C(=O)C1)c1cc(Cl)ccc1Cl
InChI:
InChI=1S/C10H8Cl2N2O/c1-6-4-10(15)14(13-6)9-5-7(11)2-3-8(9)12/h2-3,5H,4H2,1H3
InChIKey:
FCWUFSJRTXLBTH-UHFFFAOYSA-N

Cite this record

CBID:58403 http://www.chembase.cn/molecule-58403.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,5-dichlorophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one
IUPAC Traditional name
2-(2,5-dichlorophenyl)-5-methyl-4H-pyrazol-3-one
Synonyms
2-(2,5-Dichlorophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CAS Number
13102-34-6
MDL Number
MFCD00043807
PubChem SID
162063166
PubChem CID
83139

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 83139 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.428064  H Acceptors
H Donor LogD (pH = 5.5) 2.73479 
LogD (pH = 7.4) 2.7347896  Log P 2.73479 
Molar Refractivity 59.1021 cm3 Polarizability 22.711348 Å3
Polar Surface Area 32.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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