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1276125-31-5 | Pyrrolo[3,4-c]pyrazole-5(1H)-carboxylic acid, 3-amino-4,6-dihydro-, phenylmethyl ester
CAS No: 1276125-31-5 Catalog No: AG000X7U MDL No:
Product Description
Catalog Number:
AG000X7U
Chemical Name:
Pyrrolo[3,4-c]pyrazole-5(1H)-carboxylic acid, 3-amino-4,6-dihydro-, phenylmethyl ester
CAS Number:
1276125-31-5
Molecular Formula:
C13H14N4O2
Molecular Weight:
258.2759
IUPAC Name:
benzyl 3-amino-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole-5-carboxylate
InChI:
InChI=1S/C13H14N4O2/c14-12-10-6-17(7-11(10)15-16-12)13(18)19-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H3,14,15,16)
InChI Key:
NTDOIOXSOPOSEQ-UHFFFAOYSA-N
SMILES:
O=C(N1Cc2c(C1)c(n[nH]2)N)OCc1ccccc1
Properties
Complexity:
333
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.112g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
258.281g/mol
Monoisotopic Mass:
258.112g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
84.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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