Home Other Building Blocks 1-(4-ISOCYANATOPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE

1-(4-ISOCYANATOPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE

CAS No.:
937796-04-8
Catalog Number:
AG00IHUO
Molecular Formula:
C12H11N3O
Molecular Weight:
213.2352
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Product Description
Catalog Number:
AG00IHUO
Chemical Name:
1-(4-ISOCYANATOPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE
CAS Number:
937796-04-8
Molecular Formula:
C12H11N3O
Molecular Weight:
213.2352
MDL Number:
MFCD09879976
IUPAC Name:
1-(4-isocyanatophenyl)-3,5-dimethylpyrazole
InChI:
InChI=1S/C12H11N3O/c1-9-7-10(2)15(14-9)12-5-3-11(4-6-12)13-8-16/h3-7H,1-2H3
InChI Key:
UMLKVWYKGPVEGG-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccc(cc1)n1nc(cc1C)C
Properties
Complexity:
280  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
213.09g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
213.24g/mol
Monoisotopic Mass:
213.09g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
47.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5  
Properties