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2-{5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrazol-3-yl}phenol

ChemBase ID: 340784
Molecular Formular: C16H18N4O2
Molecular Mass: 298.33972
Monoisotopic Mass: 298.14297584
SMILES and InChIs

SMILES:
c1(C(=O)N2[C@H]3[C@@H](CC2)CNC3)cc(n[nH]1)c1c(O)cccc1
Canonical SMILES:
O=C(N1CC[C@@H]2[C@H]1CNC2)c1[nH]nc(c1)c1ccccc1O
InChI:
InChI=1S/C16H18N4O2/c21-15-4-2-1-3-11(15)12-7-13(19-18-12)16(22)20-6-5-10-8-17-9-14(10)20/h1-4,7,10,14,17,21H,5-6,8-9H2,(H,18,19)/t10-,14+/m0/s1
InChIKey:
NVMSUYBYDJKILN-IINYFYTJSA-N

Cite this record

CBID:340784 http://www.chembase.cn/molecule-340784.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrazol-3-yl}phenol
IUPAC Traditional name
2-{5-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrazol-3-yl}phenol
Synonyms
2-{5-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]-1H-pyrazol-3-yl}phenol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13928445 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 8.792337  H Acceptors
H Donor LogD (pH = 5.5) -2.4012349 
LogD (pH = 7.4) -1.6668205  Log P -0.5974401 
Molar Refractivity 83.2156 cm3 Polarizability 32.649338 Å3
Polar Surface Area 81.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.22  LOG S -1.06 
Polar Surface Area 81.25 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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