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CID 52020185

PubChem CID
52020185
Structure
CID 52020185_small.png
Molecular Formula
Status
Non-live
Molecular Weight
355.4 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52020185.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (3R)-1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperidine-3-carboxylate

2.1.2 InChI

InChI=1S/C20H25N3O3/c1-4-26-20(25)17-6-5-11-22(13-17)19(24)16-7-9-18(10-8-16)23-15(3)12-14(2)21-23/h7-10,12,17H,4-6,11,13H2,1-3H3/t17-/m1/s1

2.1.3 InChIKey

LVVHHPBIHMDKFR-QGZVFWFLSA-N

2.1.4 SMILES

CCOC(=O)[C@@H]1CCCN(C1)C(=O)C2=CC=C(C=C2)N3C(=CC(=N3)C)C

2.2 Molecular Formula

C20H25N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
355.4 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
355.18959167 g/mol
Property Name
Monoisotopic Mass
Property Value
355.18959167 g/mol
Property Name
Topological Polar Surface Area
Property Value
64.4 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
505
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS