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CID 52485392

PubChem CID
52485392
Structure
CID 52485392_small.png
Molecular Formula
Status
Non-live
Molecular Weight
382.4 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52485392.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-5-N-[5-[2-hydroxyethyl(methyl)amino]pyridin-2-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

2.1.2 InChI

InChI=1S/C19H22N6O3/c1-24(9-10-26)14-7-8-17(21-12-14)22-19(28)15-11-16(18(20)27)25(23-15)13-5-3-2-4-6-13/h2-8,12,16,26H,9-11H2,1H3,(H2,20,27)(H,21,22,28)/t16-/m1/s1

2.1.3 InChIKey

QALWLGTVLPKLAU-MRXNPFEDSA-N

2.1.4 SMILES

CN(CCO)C1=CN=C(C=C1)NC(=O)C2=NN([C@H](C2)C(=O)N)C3=CC=CC=C3

2.2 Molecular Formula

C19H22N6O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
382.4 g/mol
Property Name
XLogP3-AA
Property Value
0.5
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
382.17533859 g/mol
Property Name
Monoisotopic Mass
Property Value
382.17533859 g/mol
Property Name
Topological Polar Surface Area
Property Value
124 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
592
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