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799283-97-9 | 1H-Pyrazole,4-isocyanato-5-methyl-1-phenyl-
CAS No: 799283-97-9 Catalog No: AG0054IG MDL No:MFCD02681922
Product Description
Catalog Number:
AG0054IG
Chemical Name:
1H-Pyrazole,4-isocyanato-5-methyl-1-phenyl-
CAS Number:
799283-97-9
Molecular Formula:
C11H9N3O
Molecular Weight:
199.2087
MDL Number:
MFCD02681922
IUPAC Name:
4-isocyanato-5-methyl-1-phenylpyrazole
InChI:
InChI=1S/C11H9N3O/c1-9-11(12-8-15)7-13-14(9)10-5-3-2-4-6-10/h2-7H,1H3
InChI Key:
IIFVDOYRTLEGHQ-UHFFFAOYSA-N
SMILES:
O=C=Nc1cnn(c1C)c1ccccc1
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
199.075g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
199.213g/mol
Monoisotopic Mass:
199.075g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
47.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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