Home > Compound List > Compound details
76973-35-8 molecular structure
click picture or here to close

6-amino-4-(4-chlorophenyl)-3-methyl-1-phenyl-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile

ChemBase ID: 229536
Molecular Formular: C20H15ClN4O
Molecular Mass: 362.8123
Monoisotopic Mass: 362.0934388
SMILES and InChIs

SMILES:
c12c(C(C(=C(O2)N)C#N)c2ccc(cc2)Cl)c(nn1c1ccccc1)C
Canonical SMILES:
N#CC1=C(N)Oc2c(C1c1ccc(cc1)Cl)c(C)nn2c1ccccc1
InChI:
InChI=1S/C20H15ClN4O/c1-12-17-18(13-7-9-14(21)10-8-13)16(11-22)19(23)26-20(17)25(24-12)15-5-3-2-4-6-15/h2-10,18H,23H2,1H3
InChIKey:
WSQBOKWKTHPMRX-UHFFFAOYSA-N

Cite this record

CBID:229536 http://www.chembase.cn/molecule-229536.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-4-(4-chlorophenyl)-3-methyl-1-phenyl-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
IUPAC Traditional name
6-amino-4-(4-chlorophenyl)-3-methyl-1-phenyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
Synonyms
6-Amino-4-(4-chloro-phenyl)-3-methyl-1-phenyl-1,4-dihydro-pyrano[2,3-c]pyrazole-5-carbonitrile
CAS Number
76973-35-8
MDL Number
MFCD00486616
PubChem SID
164285446
PubChem CID
326837

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-02216 external link Add to cart Please log in.
Data Source Data ID
PubChem 326837 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.943711  LogD (pH = 7.4) 3.9439256 
Log P 3.9439282  Molar Refractivity 110.0943 cm3
Polarizability 38.66302 Å3 Polar Surface Area 76.86 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle