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MFCD08444381 molecular structure
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6'-oxo-1'-(propan-2-yl)-1',5',6',7'-tetrahydrospiro[cyclopentane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile

ChemBase ID: 252535
Molecular Formular: C14H18N4O
Molecular Mass: 258.31892
Monoisotopic Mass: 258.14806122
SMILES and InChIs

SMILES:
c12c(C3(C(C(=O)N1)C#N)CCCC3)cnn2C(C)C
Canonical SMILES:
CC(n1ncc2c1NC(=O)C(C12CCCC1)C#N)C
InChI:
InChI=1S/C14H18N4O/c1-9(2)18-12-11(8-16-18)14(5-3-4-6-14)10(7-15)13(19)17-12/h8-10H,3-6H2,1-2H3,(H,17,19)
InChIKey:
DRIZXDDKXVHITE-UHFFFAOYSA-N

Cite this record

CBID:252535 http://www.chembase.cn/molecule-252535.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6'-oxo-1'-(propan-2-yl)-1',5',6',7'-tetrahydrospiro[cyclopentane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile
IUPAC Traditional name
1'-isopropyl-6'-oxo-5',7'-dihydrospiro[cyclopentane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile
Synonyms
1'-isopropyl-6'-oxo-1',5',6',7'-tetrahydrospiro[cyclopentane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile
MDL Number
MFCD08444381
PubChem SID
164308445
PubChem CID
16227274

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-25475 external link Add to cart Please log in.
Data Source Data ID
PubChem 16227274 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.052999  H Acceptors
H Donor LogD (pH = 5.5) 1.6120911 
LogD (pH = 7.4) 1.6028205  Log P 1.6122583 
Molar Refractivity 83.2045 cm3 Polarizability 26.914398 Å3
Polar Surface Area 70.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.66 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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