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CID 29095193

PubChem CID
29095193
Structure
CID 29095193_small.png
Molecular Formula
Status
Non-live
Molecular Weight
314.34 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29095193.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5R)-N-(2,5-dimethylpyrazol-3-yl)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

2.1.2 InChI

InChI=1S/C16H18N4O3/c1-10-8-15(20(2)18-10)17-16(21)14-9-12(19-23-14)11-6-4-5-7-13(11)22-3/h4-8,14H,9H2,1-3H3,(H,17,21)/t14-/m1/s1

2.1.3 InChIKey

SHRCIJICOGPVBM-CQSZACIVSA-N

2.1.4 SMILES

Isomeric SMILES
CC1=NN(C(=C1)NC(=O)[C@H]2CC(=NO2)C3=CC=CC=C3OC)C

2.2 Molecular Formula

C16H18N4O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
314.34 g/mol
Property Name
XLogP3-AA
Property Value
1.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
314.13789045 g/mol
Property Name
Monoisotopic Mass
Property Value
314.13789045 g/mol
Property Name
Topological Polar Surface Area
Property Value
77.7A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
470
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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