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895042-62-3 molecular structure
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methyl 4-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoate

ChemBase ID: 312100
Molecular Formular: C12H13N3O2
Molecular Mass: 231.25052
Monoisotopic Mass: 231.10077667
SMILES and InChIs

SMILES:
n1(c(cc(n1)C)N)c1ccc(C(=O)OC)cc1
Canonical SMILES:
COC(=O)c1ccc(cc1)n1nc(cc1N)C
InChI:
InChI=1S/C12H13N3O2/c1-8-7-11(13)15(14-8)10-5-3-9(4-6-10)12(16)17-2/h3-7H,13H2,1-2H3
InChIKey:
VDVAPLGNGFCWJH-UHFFFAOYSA-N

Cite this record

CBID:312100 http://www.chembase.cn/molecule-312100.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoate
IUPAC Traditional name
methyl 4-(5-amino-3-methylpyrazol-1-yl)benzoate
Synonyms
methyl 4-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoate
CAS Number
895042-62-3
MDL Number
MFCD06135850

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) 1.442476  LogD (pH = 7.4) 1.4541259 
Log P 1.4542766  Molar Refractivity 64.9902 cm3
Polarizability 24.721579 Å3 Polar Surface Area 70.14 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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