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21683-30-7 molecular structure
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3,5-dimethyl-1-phenyl-1H-pyrazol-4-amine

ChemBase ID: 252186
Molecular Formular: C11H13N3
Molecular Mass: 187.24102
Monoisotopic Mass: 187.11094743
SMILES and InChIs

SMILES:
n1(nc(c(c1C)N)C)c1ccccc1
Canonical SMILES:
Cc1nn(c(c1N)C)c1ccccc1
InChI:
InChI=1S/C11H13N3/c1-8-11(12)9(2)14(13-8)10-6-4-3-5-7-10/h3-7H,12H2,1-2H3
InChIKey:
FDTJXJNAWWVIKC-UHFFFAOYSA-N

Cite this record

CBID:252186 http://www.chembase.cn/molecule-252186.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dimethyl-1-phenyl-1H-pyrazol-4-amine
IUPAC Traditional name
3,5-dimethyl-1-phenylpyrazol-4-amine
Synonyms
3,5-dimethyl-1-phenyl-1H-pyrazol-4-amine
CAS Number
21683-30-7
MDL Number
MFCD00233463
PubChem SID
164308096
PubChem CID
7037010

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-24225 external link Add to cart Please log in.
Data Source Data ID
PubChem 7037010 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5606205  LogD (pH = 7.4) 1.5610642 
Log P 1.5610698  Molar Refractivity 58.8613 cm3
Polarizability 22.087788 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
61 - 63°C expand Show data source
Hydrophobicity(logP)
1.85 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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