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CID 30623254

PubChem CID
30623254
Structure
CID 30623254_small.png
Molecular Formula
Status
Non-live
Molecular Weight
444.6 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30623254.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1-benzyl-3-phenylpyrazol-4-yl)-[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazin-1-yl]methanone

2.1.2 InChI

InChI=1S/C27H33N5O/c33-27(31-19-17-30(18-20-31)16-15-29-13-7-8-14-29)25-22-32(21-23-9-3-1-4-10-23)28-26(25)24-11-5-2-6-12-24/h1-6,9-12,22H,7-8,13-21H2/p+1

2.1.3 InChIKey

GJYWGSADQZNBKC-UHFFFAOYSA-O

2.1.4 SMILES

C1CC[NH+](C1)CCN2CCN(CC2)C(=O)C3=CN(N=C3C4=CC=CC=C4)CC5=CC=CC=C5

2.2 Molecular Formula

C27H34N5O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
444.6 g/mol
Property Name
XLogP3-AA
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
444.27633573 g/mol
Property Name
Monoisotopic Mass
Property Value
444.27633573 g/mol
Property Name
Topological Polar Surface Area
Property Value
45.8 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
604
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