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MFCD08445486 molecular structure
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methyl 3-(4-nitrophenyl)-2,3-dihydro-1H-pyrazole-3-carboxylate

ChemBase ID: 92864
Molecular Formular: C11H11N3O4
Molecular Mass: 249.22274
Monoisotopic Mass: 249.07495585
SMILES and InChIs

SMILES:
N1NC(c2ccc(cc2)[N+](=O)[O-])(C=C1)C(=O)OC
Canonical SMILES:
COC(=O)C1(NNC=C1)c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C11H11N3O4/c1-18-10(15)11(6-7-12-13-11)8-2-4-9(5-3-8)14(16)17/h2-7,12-13H,1H3
InChIKey:
PAGXWYRZBXHOKK-UHFFFAOYSA-N

Cite this record

CBID:92864 http://www.chembase.cn/molecule-92864.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(4-nitrophenyl)-2,3-dihydro-1H-pyrazole-3-carboxylate
IUPAC Traditional name
methyl 3-(4-nitrophenyl)-1,2-dihydropyrazole-3-carboxylate
Synonyms
Methyl 3-(4-nitrophenyl)-1H-pyrazole-3-acetate
MDL Number
MFCD08445486
PubChem SID
162079562
PubChem CID
2736914

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR9663 external link Add to cart Please log in.
Data Source Data ID
PubChem 2736914 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1136494  LogD (pH = 7.4) 1.1188592 
Log P 1.1189259  Molar Refractivity 84.6033 cm3
Polarizability 23.830513 Å3 Polar Surface Area 96.18 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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