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1005596-25-7 molecular structure
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4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]aniline

ChemBase ID: 308467
Molecular Formular: C12H15N3
Molecular Mass: 201.2676
Monoisotopic Mass: 201.1265975
SMILES and InChIs

SMILES:
n1(nc(cc1C)C)Cc1ccc(N)cc1
Canonical SMILES:
Nc1ccc(cc1)Cn1nc(cc1C)C
InChI:
InChI=1S/C12H15N3/c1-9-7-10(2)15(14-9)8-11-3-5-12(13)6-4-11/h3-7H,8,13H2,1-2H3
InChIKey:
CHUSCRKGELSGLN-UHFFFAOYSA-N

Cite this record

CBID:308467 http://www.chembase.cn/molecule-308467.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]aniline
IUPAC Traditional name
4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline
Synonyms
4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]aniline
CAS Number
1005596-25-7
MDL Number
MFCD03074521

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 4030657 external link Add to cart
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) 1.581266  LogD (pH = 7.4) 1.6269712 
Log P 1.6275846  Molar Refractivity 74.0156 cm3
Polarizability 23.158861 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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