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CID 66836821

PubChem CID
66836821
Structure
CID 66836821_small.png
Molecular Formula
Status
Non-live
Molecular Weight
342.40 g/mol
Dates
  • Create:
    2012-11-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 66836821.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4,5-dihydro-1H-pyrazole;1H-imidazole;1H-pyrazole;3H-pyrazole;4H-pyrazole

2.1.2 InChI

InChI=1S/C3H4N2.C3H6N2.3C3H4N2/c1-2-5-3-4-1;4*1-2-4-5-3-1/h1-3H,(H,4,5);2,5H,1,3H2;2-3H,1H2;1-2H,3H2;1-3H,(H,4,5)

2.1.3 InChIKey

NRNWMMQUNXCEBL-UHFFFAOYSA-N

2.1.4 SMILES

C1CNN=C1.C1C=NN=C1.C1C=CN=N1.C1=CNN=C1.C1=CN=CN1

2.2 Molecular Formula

C15H22N10

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
342.40 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
0
Property Name
Exact Mass
Property Value
342.20289074 g/mol
Property Name
Monoisotopic Mass
Property Value
342.20289074 g/mol
Property Name
Topological Polar Surface Area
Property Value
131 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
241
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
5
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS