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1015845-96-1 molecular structure
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1-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-amine

ChemBase ID: 307341
Molecular Formular: C11H12FN3
Molecular Mass: 205.2314832
Monoisotopic Mass: 205.10152562
SMILES and InChIs

SMILES:
n1(c(c(cn1)C)N)Cc1ccc(F)cc1
Canonical SMILES:
Fc1ccc(cc1)Cn1ncc(c1N)C
InChI:
InChI=1S/C11H12FN3/c1-8-6-14-15(11(8)13)7-9-2-4-10(12)5-3-9/h2-6H,7,13H2,1H3
InChIKey:
BYYKVAPUNIFEHX-UHFFFAOYSA-N

Cite this record

CBID:307341 http://www.chembase.cn/molecule-307341.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-amine
IUPAC Traditional name
2-[(4-fluorophenyl)methyl]-4-methylpyrazol-3-amine
Synonyms
1-(4-fluorobenzyl)-4-methyl-1H-pyrazol-5-amine
CAS Number
1015845-96-1
MDL Number
MFCD08691581

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0379431  LogD (pH = 7.4) 2.0420153 
Log P 2.0420673  Molar Refractivity 68.7853 cm3
Polarizability 21.053396 Å3 Polar Surface Area 43.84 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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