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4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

ChemBase ID: 340947
Molecular Formular: C19H22N4O3
Molecular Mass: 354.40298
Monoisotopic Mass: 354.16919058
SMILES and InChIs

SMILES:
c1(C(=O)N2C(C(=O)N(CC2)c2ccc(cc2)OC)C)n[nH]c2c1CCC2
Canonical SMILES:
COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)c1n[nH]c2c1CCC2
InChI:
InChI=1S/C19H22N4O3/c1-12-18(24)23(13-6-8-14(26-2)9-7-13)11-10-22(12)19(25)17-15-4-3-5-16(15)20-21-17/h6-9,12H,3-5,10-11H2,1-2H3,(H,20,21)
InChIKey:
NUYRJXOADDBEDL-UHFFFAOYSA-N

Cite this record

CBID:340947 http://www.chembase.cn/molecule-340947.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
IUPAC Traditional name
4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
Synonyms
1-(4-methoxyphenyl)-3-methyl-4-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2-piperazinone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13950107 external link Add to cart
Data Source Data ID Price
ChemBridge
13950107 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.865184  H Acceptors
H Donor LogD (pH = 5.5) 1.7489673 
LogD (pH = 7.4) 1.7489709  Log P 1.7489711 
Molar Refractivity 97.6238 cm3 Polarizability 36.441017 Å3
Polar Surface Area 78.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.49  LOG S -2.2 
Polar Surface Area 78.53 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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