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30672-30-1 | 3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-2-(4-nitrophenyl)-
CAS No: 30672-30-1 Catalog No: AG0030S2 MDL No:
Product Description
Catalog Number:
AG0030S2
Chemical Name:
3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-2-(4-nitrophenyl)-
CAS Number:
30672-30-1
Molecular Formula:
C11H11N3O3
Molecular Weight:
233.2233
IUPAC Name:
1,5-dimethyl-2-(4-nitrophenyl)pyrazol-3-one
InChI:
InChI=1S/C11H11N3O3/c1-8-7-11(15)13(12(8)2)9-3-5-10(6-4-9)14(16)17/h3-7H,1-2H3
InChI Key:
AENIZEZXKCBOIO-UHFFFAOYSA-N
SMILES:
Cc1cc(=O)n(n1C)c1ccc(cc1)[N+](=O)[O-]
EC Number:
250-276-3
Properties
Complexity:
367
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.08g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
233.227g/mol
Monoisotopic Mass:
233.08g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
69.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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