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CID 48940494

PubChem CID
48940494
Structure
CID 48940494_small.png
Molecular Formula
Status
Non-live
Molecular Weight
365.5 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 48940494.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(5-tert-butyl-2-phenylpyrazol-3-yl)-2-(4-cyanopiperidin-1-yl)acetamide

2.1.2 InChI

InChI=1S/C21H27N5O/c1-21(2,3)18-13-19(26(24-18)17-7-5-4-6-8-17)23-20(27)15-25-11-9-16(14-22)10-12-25/h4-8,13,16H,9-12,15H2,1-3H3,(H,23,27)

2.1.3 InChIKey

QXISEJXQEROPSZ-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)(C)C1=NN(C(=C1)NC(=O)CN2CCC(CC2)C#N)C3=CC=CC=C3

2.2 Molecular Formula

C21H27N5O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
365.5 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
365.22156050 g/mol
Property Name
Monoisotopic Mass
Property Value
365.22156050 g/mol
Property Name
Topological Polar Surface Area
Property Value
74 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
549
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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