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1196153-31-7 | Pyrrolo[3,4-c]pyrazole-5(1H)-carboxylic acid, 3-amino-6-ethyl-4,6-dihydro-, 1,1-dimethylethyl ester
CAS No: 1196153-31-7 Catalog No: AG000PB9 MDL No:
Product Description
Catalog Number:
AG000PB9
Chemical Name:
Pyrrolo[3,4-c]pyrazole-5(1H)-carboxylic acid, 3-amino-6-ethyl-4,6-dihydro-, 1,1-dimethylethyl ester
CAS Number:
1196153-31-7
Molecular Formula:
C12H20N4O2
Molecular Weight:
252.3128
IUPAC Name:
tert-butyl 3-amino-6-ethyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole-5-carboxylate
InChI:
InChI=1S/C12H20N4O2/c1-5-8-9-7(10(13)15-14-9)6-16(8)11(17)18-12(2,3)4/h8H,5-6H2,1-4H3,(H3,13,14,15)
InChI Key:
XPBMVQGCOXDKGN-UHFFFAOYSA-N
SMILES:
CCC1N(Cc2c1[nH]nc2N)C(=O)OC(C)(C)C
Properties
Complexity:
329
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.159g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
252.318g/mol
Monoisotopic Mass:
252.159g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
84.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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