Home > Compound List > Compound details
252956-48-2 molecular structure
click picture or here to close

4-isocyanato-1,3,5-trimethyl-1H-pyrazole

ChemBase ID: 91169
Molecular Formular: C7H9N3O
Molecular Mass: 151.16586
Monoisotopic Mass: 151.07456192
SMILES and InChIs

SMILES:
n1c(c(c(n1C)C)N=C=O)C
Canonical SMILES:
O=C=Nc1c(C)nn(c1C)C
InChI:
InChI=1S/C7H9N3O/c1-5-7(8-4-11)6(2)10(3)9-5/h1-3H3
InChIKey:
LFXTVSHXGKVTQV-UHFFFAOYSA-N

Cite this record

CBID:91169 http://www.chembase.cn/molecule-91169.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-isocyanato-1,3,5-trimethyl-1H-pyrazole
IUPAC Traditional name
4-isocyanato-1,3,5-trimethylpyrazole
Synonyms
4-Isocyanato-1,3-5-trimethyl-1H-pyrazole
1,3,5-Trimethyl-1H-pyrazol-4-yl isocyanate 97%
CAS Number
252956-48-2
MDL Number
MFCD07772794
PubChem SID
162077873
PubChem CID
7164550

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR6718 external link Add to cart Please log in.
Data Source Data ID
PubChem 7164550 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.64131045  LogD (pH = 7.4) 0.64158946 
Log P 0.641593  Molar Refractivity 53.7746 cm3
Polarizability 14.780876 Å3 Polar Surface Area 47.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
36.3-40.3°C expand Show data source
Boiling Point
76-80°C/2mm expand Show data source
Storage Warning
Harmful/Irritant 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