N'-(1,3-diphenyl-1H-pyrazol-5-yl)-N-methyl-methanimidamide

ID: ALA1270590

PubChem CID: 52942057

Max Phase: Preclinical

Molecular Formula: C17H16N4

Molecular Weight: 276.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN/C=N/c1cc(-c2ccccc2)nn1-c1ccccc1

Standard InChI:  InChI=1S/C17H16N4/c1-18-13-19-17-12-16(14-8-4-2-5-9-14)20-21(17)15-10-6-3-7-11-15/h2-13H,1H3,(H,18,19)

Standard InChI Key:  KNYPOPRYOUDBCJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.0018   -5.5508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275   -5.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9899   -4.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849   -4.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662   -4.8091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819   -3.4246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5687   -3.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -4.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -3.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469   -3.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -3.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291   -4.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -4.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526   -6.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468   -6.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2712   -7.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991   -7.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5008   -6.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0740   -6.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -2.1850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -1.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  1  0
  2  3  1  0
  3  4  2  0
  5  8  1  0
  4  5  1  0
  8  9  2  0
  5  1  1  0
  9 10  1  0
  1  2  2  0
 14 15  2  0
 10 11  2  0
 15 16  1  0
  4  6  1  0
 16 17  2  0
 11 12  1  0
 17 18  1  0
 12 13  2  0
 18 19  2  0
 19 14  1  0
 13  8  1  0
  7 20  1  0
  6  7  2  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1270590

   N-(2,5-diphenylpyrazol-3-yl)-N'-methylmethanimidamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 276.34

Molecular Weight (Monoisotopic): 276.1375

AlogP: 3.42

#Rotatable Bonds: 4

Polar Surface Area: 42.21

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.39

CX LogP: 3.53

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.59

Np Likeness Score: -1.24

References

1. Cheng KM, Huang YY, Huang JJ, Kaneko K, Kimura M, Takayama H, Juang SH, Wong FF..  (2010)  Synthesis and antiproliferative evaluation of N,N-disubstituted-N'-[1-aryl-1H-pyrazol-5-yl]-methnimidamides.,  20  (22): [PMID:20855206] [10.1016/j.bmcl.2010.08.133]

Source

Source(1):

• Scientific Literature