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MFCD09959896 molecular structure
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1-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-phenyl-1H-pyrazol-5-amine

ChemBase ID: 240020
Molecular Formular: C23H20ClN3O2
Molecular Mass: 405.8768
Monoisotopic Mass: 405.12440458
SMILES and InChIs

SMILES:
c1(c(n(nc1c1ccccc1)c1ccc(cc1)Cl)N)c1cc(c(cc1)OC)OC
Canonical SMILES:
COc1ccc(cc1OC)c1c(nn(c1N)c1ccc(cc1)Cl)c1ccccc1
InChI:
InChI=1S/C23H20ClN3O2/c1-28-19-13-8-16(14-20(19)29-2)21-22(15-6-4-3-5-7-15)26-27(23(21)25)18-11-9-17(24)10-12-18/h3-14H,25H2,1-2H3
InChIKey:
VSARPJKQTOQUSF-UHFFFAOYSA-N

Cite this record

CBID:240020 http://www.chembase.cn/molecule-240020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-phenyl-1H-pyrazol-5-amine
IUPAC Traditional name
2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-5-phenylpyrazol-3-amine
Synonyms
1-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-phenyl-1H-pyrazol-5-amine
MDL Number
MFCD09959896
PubChem SID
164295930
PubChem CID
46741298

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-110999 external link Add to cart Please log in.
Data Source Data ID
PubChem 46741298 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.287683  LogD (pH = 7.4) 5.288423 
Log P 5.2884326  Molar Refractivity 116.005 cm3
Polarizability 47.388607 Å3 Polar Surface Area 62.3 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
5.255 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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