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1015845-54-1 molecular structure
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[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanamine

ChemBase ID: 306751
Molecular Formular: C11H13N3O
Molecular Mass: 203.24042
Monoisotopic Mass: 203.10586205
SMILES and InChIs

SMILES:
n1(ncc(c1)CN)c1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)n1ncc(c1)CN
InChI:
InChI=1S/C11H13N3O/c1-15-11-4-2-3-10(5-11)14-8-9(6-12)7-13-14/h2-5,7-8H,6,12H2,1H3
InChIKey:
KQJJFDIEMLIASM-UHFFFAOYSA-N

Cite this record

CBID:306751 http://www.chembase.cn/molecule-306751.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanamine
IUPAC Traditional name
[1-(3-methoxyphenyl)pyrazol-4-yl]methanamine
Synonyms
1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanamine
CAS Number
1015845-54-1
MDL Number
MFCD08059756

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.8899143  LogD (pH = 7.4) -0.61148655 
Log P 1.0271615  Molar Refractivity 59.3563 cm3
Polarizability 23.295464 Å3 Polar Surface Area 53.07 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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