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227623-26-9 molecular structure
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3-tert-butyl-1-(4-methoxyphenyl)-1H-pyrazol-5-amine

ChemBase ID: 813623
Molecular Formular: C14H19N3O
Molecular Mass: 245.32016
Monoisotopic Mass: 245.15281224
SMILES and InChIs

SMILES:
Nc1n(nc(c1)C(C)(C)C)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)n1nc(cc1N)C(C)(C)C
InChI:
InChI=1S/C14H19N3O/c1-14(2,3)12-9-13(15)17(16-12)10-5-7-11(18-4)8-6-10/h5-9H,15H2,1-4H3
InChIKey:
BUNGLKKPGWGZDC-UHFFFAOYSA-N

Cite this record

CBID:813623 http://www.chembase.cn/molecule-813623.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-tert-butyl-1-(4-methoxyphenyl)-1H-pyrazol-5-amine
IUPAC Traditional name
5-tert-butyl-2-(4-methoxyphenyl)pyrazol-3-amine
Synonyms
5-TERT-BUTYL-2-(4-METHOXY-PHENYL)-2H-PYRAZOL-3-YLAMINE
CAS Number
227623-26-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35569 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35569 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) 3.0868843  LogD (pH = 7.4) 3.0925915 
Log P 3.0926647  Molar Refractivity 73.1305 cm3
Polarizability 28.347033 Å3 Polar Surface Area 53.07 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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