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CID 53146889

PubChem CID
53146889
Structure
CID 53146889_small.png
Molecular Formula
Status
Non-live
Molecular Weight
331.4 g/mol
Dates
  • Create:
    2011-06-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 53146889.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-butan-2-yl-4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxamide

2.1.2 InChI

InChI=1S/C17H25N5O2/c1-4-12(2)19-17(24)21-9-6-13(7-10-21)14-11-16(23)22-15(20(14)3)5-8-18-22/h5,8,11-13H,4,6-7,9-10H2,1-3H3,(H,19,24)

2.1.3 InChIKey

OSHOWDWYLWUEBM-UHFFFAOYSA-N

2.1.4 SMILES

CCC(C)NC(=O)N1CCC(CC1)C2=CC(=O)N3C(=CC=N3)N2C

2.2 Molecular Formula

C17H25N5O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
331.4 g/mol
Property Name
XLogP3-AA
Property Value
1.7
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
3
Property Name
Exact Mass
Property Value
331.20082506 g/mol
Property Name
Monoisotopic Mass
Property Value
331.20082506 g/mol
Property Name
Topological Polar Surface Area
Property Value
70.5 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
527
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
1
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