Home > Compound List > Compound details
921938-54-7 molecular structure
click picture or here to close

3-(4-isocyanatophenyl)-1-methyl-1H-pyrazole

ChemBase ID: 76010
Molecular Formular: C11H9N3O
Molecular Mass: 199.20866
Monoisotopic Mass: 199.07456192
SMILES and InChIs

SMILES:
N(=C=O)c1ccc(cc1)c1nn(cc1)C
Canonical SMILES:
O=C=Nc1ccc(cc1)c1ccn(n1)C
InChI:
InChI=1S/C11H9N3O/c1-14-7-6-11(13-14)9-2-4-10(5-3-9)12-8-15/h2-7H,1H3
InChIKey:
ZKEJKACUGXVHKW-UHFFFAOYSA-N

Cite this record

CBID:76010 http://www.chembase.cn/molecule-76010.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-isocyanatophenyl)-1-methyl-1H-pyrazole
IUPAC Traditional name
3-(4-isocyanatophenyl)-1-methylpyrazole
Synonyms
4-(1-Methyl-1H-pyrazol-3-yl)phenyl isocyanate
3-(4-Isocyanatophenyl)-1-methyl-1H-pyrazole
CAS Number
921938-54-7
MDL Number
MFCD09702347
PubChem SID
162040928
PubChem CID
24229468

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229468 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3436165  LogD (pH = 7.4) 2.3437357 
Log P 2.3437371  Molar Refractivity 68.7976 cm3
Polarizability 22.15221 Å3 Polar Surface Area 47.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
67-70°C expand Show data source
Storage Warning
Toxic/Harmful/Irritant/Keep Cold expand Show data source
Purity
97% 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