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1017781-32-6 molecular structure
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3-(4-fluorophenyl)-1-(propan-2-yl)-1H-pyrazol-5-amine

ChemBase ID: 810775
Molecular Formular: C12H14FN3
Molecular Mass: 219.2580632
Monoisotopic Mass: 219.11717568
SMILES and InChIs

SMILES:
Nc1n(nc(c1)c1ccc(cc1)F)C(C)C
Canonical SMILES:
Fc1ccc(cc1)c1nn(c(c1)N)C(C)C
InChI:
InChI=1S/C12H14FN3/c1-8(2)16-12(14)7-11(15-16)9-3-5-10(13)6-4-9/h3-8H,14H2,1-2H3
InChIKey:
GNKVCCTUNBRNTE-UHFFFAOYSA-N

Cite this record

CBID:810775 http://www.chembase.cn/molecule-810775.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-fluorophenyl)-1-(propan-2-yl)-1H-pyrazol-5-amine
IUPAC Traditional name
5-(4-fluorophenyl)-2-isopropylpyrazol-3-amine
Synonyms
5-(4-FLUORO-PHENYL)-2-ISOPROPYL-2H-PYRAZOL-3-YLAMINE
CAS Number
1017781-32-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29718 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29718 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.607305  LogD (pH = 7.4) 2.6105895 
Log P 2.6106315  Molar Refractivity 73.0631 cm3
Polarizability 24.306412 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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