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618098-17-2 molecular structure
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1-(4-fluorophenyl)-3-(3-methylphenyl)-1H-pyrazol-5-amine

ChemBase ID: 279837
Molecular Formular: C16H14FN3
Molecular Mass: 267.3008632
Monoisotopic Mass: 267.11717568
SMILES and InChIs

SMILES:
n1n(c(cc1c1cc(ccc1)C)N)c1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)n1nc(cc1N)c1cccc(c1)C
InChI:
InChI=1S/C16H14FN3/c1-11-3-2-4-12(9-11)15-10-16(18)20(19-15)14-7-5-13(17)6-8-14/h2-10H,18H2,1H3
InChIKey:
BIJSBZCJQGAYLA-UHFFFAOYSA-N

Cite this record

CBID:279837 http://www.chembase.cn/molecule-279837.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluorophenyl)-3-(3-methylphenyl)-1H-pyrazol-5-amine
IUPAC Traditional name
2-(4-fluorophenyl)-5-(3-methylphenyl)pyrazol-3-amine
Synonyms
1-(4-fluorophenyl)-3-(3-methylphenyl)-1H-pyrazol-5-amine
CAS Number
618098-17-2
MDL Number
MFCD04122797
PubChem SID
164335747
PubChem CID
4103686

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-86840 external link Add to cart Please log in.
Data Source Data ID
PubChem 4103686 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0072284  LogD (pH = 7.4) 4.0086107 
Log P 4.0086284  Molar Refractivity 78.3952 cm3
Polarizability 30.928108 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
4.237 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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