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72499-51-5 | 3,7-DIMETHYL-1,4,7,8-TETRAHYDRO-5H-PYRAZOLO[4,3-D][1,3]OXAZEPIN-5-ONE
CAS No: 72499-51-5 Catalog No: AG005GXH MDL No:
Product Description
Catalog Number:
AG005GXH
Chemical Name:
3,7-DIMETHYL-1,4,7,8-TETRAHYDRO-5H-PYRAZOLO[4,3-D][1,3]OXAZEPIN-5-ONE
CAS Number:
72499-51-5
Molecular Formula:
C8H11N3O2
Molecular Weight:
181.1918
IUPAC Name:
3,7-dimethyl-2,4,7,8-tetrahydropyrazolo[4,3-d][1,3]oxazepin-5-one
InChI:
InChI=1S/C8H11N3O2/c1-4-3-6-7(5(2)10-11-6)9-8(12)13-4/h4H,3H2,1-2H3,(H,9,12)(H,10,11)
InChI Key:
VSYRZLGAIXLZRM-UHFFFAOYSA-N
SMILES:
CC1OC(=O)Nc2c(C1)[nH]nc2C
NSC Number:
345653
Properties
Complexity:
221
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.085g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
181.195g/mol
Monoisotopic Mass:
181.085g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
67A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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