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Home > Nitro Compounds > 866039-59-0
866039-59-0 | 4-(2-hydroxyethyl)-5-methyl-1-(4-nitrobenzenesulfonyl)-2,3-dihydro-1H-pyrazol-3-one
CAS No: 866039-59-0 Catalog No: AG00IPXX MDL No:MFCD03787747
Product Description
Catalog Number:
AG00IPXX
Chemical Name:
4-(2-hydroxyethyl)-5-methyl-1-(4-nitrobenzenesulfonyl)-2,3-dihydro-1H-pyrazol-3-one
CAS Number:
866039-59-0
Molecular Formula:
C12H13N3O6S
Molecular Weight:
327.3131
MDL Number:
MFCD03787747
IUPAC Name:
4-(2-hydroxyethyl)-3-methyl-2-(4-nitrophenyl)sulfonyl-1H-pyrazol-5-one
InChI:
InChI=1S/C12H13N3O6S/c1-8-11(6-7-16)12(17)13-14(8)22(20,21)10-4-2-9(3-5-10)15(18)19/h2-5,16H,6-7H2,1H3,(H,13,17)
InChI Key:
PQSPKSOYFWUNRV-UHFFFAOYSA-N
SMILES:
OCCc1c(=O)[nH]n(c1C)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
595
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
327.053g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
327.311g/mol
Monoisotopic Mass:
327.053g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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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