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27503-42-0 | Pyrrolo[3,4-c]pyrazol-6(1H)-one, 5-(1,1-dimethylethyl)hexahydro-6a-hydroxy-3-phenyl-
CAS No: 27503-42-0 Catalog No: AG002TZ4 MDL No:
Product Description
Catalog Number:
AG002TZ4
Chemical Name:
Pyrrolo[3,4-c]pyrazol-6(1H)-one, 5-(1,1-dimethylethyl)hexahydro-6a-hydroxy-3-phenyl-
CAS Number:
27503-42-0
Molecular Formula:
C15H21N3O2
Molecular Weight:
275.3461
IUPAC Name:
5-tert-butyl-6a-hydroxy-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-c]pyrazol-6-one
InChI:
InChI=1S/C15H21N3O2/c1-14(2,3)18-9-11-12(10-7-5-4-6-8-10)16-17-15(11,20)13(18)19/h4-8,11-12,16-17,20H,9H2,1-3H3
InChI Key:
HBMCEECZTYLKEM-UHFFFAOYSA-N
SMILES:
O=C1N(CC2C1(O)NNC2c1ccccc1)C(C)(C)C
NSC Number:
152398
Properties
Complexity:
400
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
275.163g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
275.352g/mol
Monoisotopic Mass:
275.163g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
64.6A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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