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CID 24271089

PubChem CID
24271089
Structure
CID 24271089_small.png
Molecular Formula
Status
Non-live
Molecular Weight
348.4 g/mol
Dates
  • Create:
    2008-02-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 24271089.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-tert-butylphenyl)-5-(4-ethylphenyl)pyrazole-3-carboxylic acid

2.1.2 InChI

InChI=1S/C22H24N2O2/c1-5-15-6-8-16(9-7-15)20-14-19(21(25)26)23-24(20)18-12-10-17(11-13-18)22(2,3)4/h6-14H,5H2,1-4H3,(H,25,26)

2.1.3 InChIKey

BCMSBNPLTVITGS-UHFFFAOYSA-N

2.1.4 SMILES

CCC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)C(C)(C)C)C(=O)O

2.2 Molecular Formula

C22H24N2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
348.4 g/mol
Property Name
XLogP3-AA
Property Value
5.9
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
5
Property Name
Exact Mass
Property Value
348.183778013 g/mol
Property Name
Monoisotopic Mass
Property Value
348.183778013 g/mol
Property Name
Topological Polar Surface Area
Property Value
55.1 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
471
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