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10244-77-6 | 3H-Pyrazol-3-one, 2,4-dihydro-4-(2-hydroxyethyl)-5-phenyl-
CAS No: 10244-77-6 Catalog No: AG0007IA MDL No:
Product Description
Catalog Number:
AG0007IA
Chemical Name:
3H-Pyrazol-3-one, 2,4-dihydro-4-(2-hydroxyethyl)-5-phenyl-
CAS Number:
10244-77-6
Molecular Formula:
C11H12N2O2
Molecular Weight:
204.2252
IUPAC Name:
4-(2-hydroxyethyl)-3-phenyl-1,4-dihydropyrazol-5-one
InChI:
InChI=1S/C11H12N2O2/c14-7-6-9-10(12-13-11(9)15)8-4-2-1-3-5-8/h1-5,9,14H,6-7H2,(H,13,15)
InChI Key:
NIVXHXXBAUTHLR-UHFFFAOYSA-N
SMILES:
OCCC1C(=O)NN=C1c1ccccc1
NSC Number:
125007
Properties
Complexity:
270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.09g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
204.229g/mol
Monoisotopic Mass:
204.09g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
61.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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