CID 42181311
PubChem CID
42181311
Structure
Molecular Formula
Status
Non-live
Molecular Weight
347.4 g/mol
Dates
- Create:2009-05-30
Chemical Structure Depiction
1-(4-tert-butylphenyl)-5-(2,5-dimethylphenyl)pyrazole-3-carboxylate
InChI=1S/C22H24N2O2/c1-14-6-7-15(2)18(12-14)20-13-19(21(25)26)23-24(20)17-10-8-16(9-11-17)22(3,4)5/h6-13H,1-5H3,(H,25,26)/p-1
HDABTDIVNKEPEI-UHFFFAOYSA-M
CC1=CC(=C(C=C1)C)C2=CC(=NN2C3=CC=C(C=C3)C(C)(C)C)C(=O)[O-]
C22H23N2O2-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
347.4 g/mol
Property Name
XLogP3-AA
Property Value
6.5
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
347.175952981 g/mol
Property Name
Monoisotopic Mass
Property Value
347.175952981 g/mol
Property Name
Topological Polar Surface Area
Property Value
58 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
487
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
Old substance
CONTENTS