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Home > Nitro Compounds > 66755-20-2
66755-20-2 | 3H-Pyrazol-3-one, 4-(3,5-dinitrobenzoyl)-2,4-dihydro-5-methyl-2-phenyl-
CAS No: 66755-20-2 Catalog No: AG00H6E7 MDL No:
Product Description
Catalog Number:
AG00H6E7
Chemical Name:
3H-Pyrazol-3-one, 4-(3,5-dinitrobenzoyl)-2,4-dihydro-5-methyl-2-phenyl-
CAS Number:
66755-20-2
Molecular Formula:
C17H12N4O6
Molecular Weight:
368.3004
IUPAC Name:
4-(3,5-dinitrobenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
InChI:
InChI=1S/C17H12N4O6/c1-10-15(17(23)19(18-10)12-5-3-2-4-6-12)16(22)11-7-13(20(24)25)9-14(8-11)21(26)27/h2-9,15H,1H3
InChI Key:
IMURLUBIDTVTPB-UHFFFAOYSA-N
SMILES:
CC1=NN(C(=O)C1C(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])c1ccccc1
Properties
Complexity:
654
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
368.076g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
368.305g/mol
Monoisotopic Mass:
368.076g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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