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491831-82-4 molecular structure
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3-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzoic acid

ChemBase ID: 311376
Molecular Formular: C12H11N3O4
Molecular Mass: 261.23344
Monoisotopic Mass: 261.07495585
SMILES and InChIs

SMILES:
c1(nn(c(c1)C)Cc1cc(C(=O)O)ccc1)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1nn(c(c1)C)Cc1cccc(c1)C(=O)O
InChI:
InChI=1S/C12H11N3O4/c1-8-5-11(15(18)19)13-14(8)7-9-3-2-4-10(6-9)12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKey:
IDBOQHVHOATSKD-UHFFFAOYSA-N

Cite this record

CBID:311376 http://www.chembase.cn/molecule-311376.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
IUPAC Traditional name
3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid
Synonyms
3-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
CAS Number
491831-82-4
MDL Number
MFCD00849832

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0371746  LogD (pH = 7.4) -0.6240075 
Log P 2.517165  Molar Refractivity 78.6139 cm3
Polarizability 24.569042 Å3 Polar Surface Area 98.26 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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