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1255574-57-2 | Pyrazolo[1,5-a]pyrazine-2,3,5(4H)-tricarboxylic acid, 6,7-dihydro-, 3-methyl 5-[(4-nitrophenyl)methyl] ester
CAS No: 1255574-57-2 Catalog No: AG000NVB MDL No:MFCD17214273
Product Description
Catalog Number:
AG000NVB
Chemical Name:
Pyrazolo[1,5-a]pyrazine-2,3,5(4H)-tricarboxylic acid, 6,7-dihydro-, 3-methyl 5-[(4-nitrophenyl)methyl] ester
CAS Number:
1255574-57-2
Molecular Formula:
C17H15N4O8-
Molecular Weight:
403.3230
MDL Number:
MFCD17214273
IUPAC Name:
3-methoxycarbonyl-5-[(4-nitrophenyl)methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
InChI:
InChI=1S/C17H16N4O8/c1-28-16(24)13-12-8-19(6-7-20(12)18-14(13)15(22)23)17(25)29-9-10-2-4-11(5-3-10)21(26)27/h2-5H,6-9H2,1H3,(H,22,23)
InChI Key:
DGRBRZWMVATJNJ-UHFFFAOYSA-N
SMILES:
COC(=O)c1c2CN(CCn2nc1C(=O)[O-])C(=O)OCc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
660
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
404.097g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
404.335g/mol
Monoisotopic Mass:
404.097g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
157A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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