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1015845-64-3 molecular structure
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1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-amine

ChemBase ID: 57434
Molecular Formular: C11H12FN3
Molecular Mass: 205.2314832
Monoisotopic Mass: 205.10152562
SMILES and InChIs

SMILES:
n1(c(c(cn1)C)N)Cc1cccc(c1)F
Canonical SMILES:
Fc1cccc(c1)Cn1ncc(c1N)C
InChI:
InChI=1S/C11H12FN3/c1-8-6-14-15(11(8)13)7-9-3-2-4-10(12)5-9/h2-6H,7,13H2,1H3
InChIKey:
ZZTPGCPCJPLFTI-UHFFFAOYSA-N

Cite this record

CBID:57434 http://www.chembase.cn/molecule-57434.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-amine
IUPAC Traditional name
2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-amine
Synonyms
1-(3-Fluorobenzyl)-4-methyl-1H-pyrazol-5-amine
CAS Number
1015845-64-3
MDL Number
MFCD08691580
PubChem SID
162062197
PubChem CID
28063965

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 28063965 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0379434  LogD (pH = 7.4) 2.0420153 
Log P 2.0420673  Molar Refractivity 68.7853 cm3
Polarizability 21.053818 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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