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CID 24271099

PubChem CID
24271099
Structure
CID 24271099_small.png
Molecular Formula
Status
Non-live
Molecular Weight
340.8 g/mol
Dates
  • Create:
    2008-02-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 24271099.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-chlorophenyl)-5-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid

2.1.2 InChI

InChI=1S/C19H17ClN2O2/c1-12(2)13-3-5-14(6-4-13)18-11-17(19(23)24)21-22(18)16-9-7-15(20)8-10-16/h3-12H,1-2H3,(H,23,24)

2.1.3 InChIKey

HLNNSWZBSFHVNK-UHFFFAOYSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C19H17ClN2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
340.8 g/mol
Property Name
XLogP3-AA
Property Value
5.2
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
4
Property Name
Exact Mass
Property Value
340.0978555 g/mol
Property Name
Monoisotopic Mass
Property Value
340.0978555 g/mol
Property Name
Topological Polar Surface Area
Property Value
55.1 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
429
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