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CID 25980439

PubChem CID
25980439
Structure
CID 25980439_small.png
Molecular Formula
Status
Non-live
Molecular Weight
341.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25980439.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl]-[(1R)-1-thiophen-2-ylethyl]azanium

2.1.2 InChI

InChI=1S/C18H20N4OS/c1-13-11-17(22(21-13)15-7-4-3-5-8-15)20-18(23)12-19-14(2)16-9-6-10-24-16/h3-11,14,19H,12H2,1-2H3,(H,20,23)/p+1/t14-/m1/s1

2.1.3 InChIKey

RVGJYIITLCNEAJ-CQSZACIVSA-O

2.1.4 SMILES

CC1=NN(C(=C1)NC(=O)C[NH2+][C@H](C)C2=CC=CS2)C3=CC=CC=C3

2.2 Molecular Formula

C18H21N4OS+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
341.5 g/mol
Property Name
XLogP3-AA
Property Value
3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
341.14360748 g/mol
Property Name
Monoisotopic Mass
Property Value
341.14360748 g/mol
Property Name
Topological Polar Surface Area
Property Value
91.8 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
416
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