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869901-12-2 molecular structure
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(1-methyl-5-phenyl-1H-pyrazol-3-yl)methanamine

ChemBase ID: 92484
Molecular Formular: C11H13N3
Molecular Mass: 187.24102
Monoisotopic Mass: 187.11094743
SMILES and InChIs

SMILES:
n1c(CN)cc(n1C)c1ccccc1
Canonical SMILES:
NCc1cc(n(n1)C)c1ccccc1
InChI:
InChI=1S/C11H13N3/c1-14-11(7-10(8-12)13-14)9-5-3-2-4-6-9/h2-7H,8,12H2,1H3
InChIKey:
QUPQCDFVZUNOJX-UHFFFAOYSA-N

Cite this record

CBID:92484 http://www.chembase.cn/molecule-92484.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-methyl-5-phenyl-1H-pyrazol-3-yl)methanamine
IUPAC Traditional name
(1-methyl-5-phenylpyrazol-3-yl)methanamine
Synonyms
(1-methyl-5-phenyl-1H-pyrazol-3-yl)methylamine
(1-Methyl-5-phenyl-1H-pyrazol-3-yl)methylamine
3-(Aminomethyl)-1-methyl-5-phenyl-1H-pyrazole 95+%
CAS Number
869901-12-2
MDL Number
MFCD08271937
PubChem SID
162079182
PubChem CID
18525794

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525794 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.45237  LogD (pH = 7.4) 0.188295 
Log P 1.1755726  Molar Refractivity 67.9263 cm3
Polarizability 23.276064 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Corrosive 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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