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86477-09-0 molecular structure
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ethyl 4H,5H,6H-pyrrolo[1,2-b]pyrazole-2-carboxylate

ChemBase ID: 289366
Molecular Formular: C9H12N2O2
Molecular Mass: 180.20378
Monoisotopic Mass: 180.08987763
SMILES and InChIs

SMILES:
O=C(c1nn2c(CCC2)c1)OCC
Canonical SMILES:
CCOC(=O)c1nn2c(c1)CCC2
InChI:
InChI=1S/C9H12N2O2/c1-2-13-9(12)8-6-7-4-3-5-11(7)10-8/h6H,2-5H2,1H3
InChIKey:
MGGGSJRWNQFCLE-UHFFFAOYSA-N

Cite this record

CBID:289366 http://www.chembase.cn/molecule-289366.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4H,5H,6H-pyrrolo[1,2-b]pyrazole-2-carboxylate
IUPAC Traditional name
ethyl 4H,5H,6H-pyrrolo[1,2-b]pyrazole-2-carboxylate
Synonyms
Ethyl 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylate
CAS Number
86477-09-0
PubChem SID
180674897
PubChem CID
12841166

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD219748 Please log in.
Data Source Data ID
PubChem 12841166 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1957912  LogD (pH = 7.4) 1.195792 
Log P 1.195792  Molar Refractivity 59.3054 cm3
Polarizability 18.086023 Å3 Polar Surface Area 44.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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