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

ID: ALA1270591

PubChem CID: 52945700

Max Phase: Preclinical

Molecular Formula: C18H18N4

Molecular Weight: 290.37

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H18N4/c1-14(19-2)20-18-13-17(15-9-5-3-6-10-15)21-22(18)16-11-7-4-8-12-16/h3-13H,1-2H3,(H,19,20)

Standard InChI Key:  XBDQNPNDADJTQC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.0033   -5.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293   -5.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918   -4.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865   -4.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -4.8109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835   -3.4259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564   -4.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -3.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295   -3.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297   -4.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442   -4.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546   -6.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486   -6.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732   -7.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014   -7.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5032   -6.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763   -6.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959   -3.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -2.1870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7053   -1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112   -3.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0
  4  5  1  0
  7  8  2  0
  5  1  1  0
  8  9  1  0
  1  2  2  0
 13 14  2  0
  9 10  2  0
 14 15  1  0
  4  6  1  0
 15 16  2  0
 10 11  1  0
 16 17  1  0
 11 12  2  0
 17 18  2  0
 18 13  1  0
 12  7  1  0
  6 19  2  0
  2 13  1  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
  3  4  2  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1270591

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

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: 290.37

Molecular Weight (Monoisotopic): 290.1531

AlogP: 3.81

#Rotatable Bonds: 3

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: 7.72

CX LogP: 3.57

CX LogD: 3.10

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.59

Np Likeness Score: -1.11

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