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29211-62-9 | 3H-Pyrazol-3-one, 4-ethyl-2,4-dihydro-5-methyl-
CAS No: 29211-62-9 Catalog No: AG002XPH MDL No:
Product Description
Catalog Number:
AG002XPH
Chemical Name:
3H-Pyrazol-3-one, 4-ethyl-2,4-dihydro-5-methyl-
CAS Number:
29211-62-9
Molecular Formula:
C6H10N2O
Molecular Weight:
126.1564
IUPAC Name:
4-ethyl-3-methyl-1,4-dihydropyrazol-5-one
InChI:
InChI=1S/C6H10N2O/c1-3-5-4(2)7-8-6(5)9/h5H,3H2,1-2H3,(H,8,9)
InChI Key:
UXHVLIUKMCNXNV-UHFFFAOYSA-N
SMILES:
CCC1C(=NNC1=O)C
Properties
Complexity:
162
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
126.079g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
126.159g/mol
Monoisotopic Mass:
126.079g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
41.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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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