N'-[1-(3-chlorophenyl)-4-formyl-3-phenyl-1H-pyrazol-5-yl]-N,N-dimethyl-methanimidamide

ID: ALA1270094

PubChem CID: 52944098

Max Phase: Preclinical

Molecular Formula: C19H17ClN4O

Molecular Weight: 352.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)/C=N/c1c(C=O)c(-c2ccccc2)nn1-c1cccc(Cl)c1

Standard InChI:  InChI=1S/C19H17ClN4O/c1-23(2)13-21-19-17(12-25)18(14-7-4-3-5-8-14)22-24(19)16-10-6-9-15(20)11-16/h3-13H,1-2H3/b21-13+

Standard InChI Key:  SUGXOMZYAXSNCG-FYJGNVAPSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.6961   -5.1632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217   -5.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6841   -4.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792   -3.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607   -4.4216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763   -3.0372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630   -2.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604   -1.7933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497   -4.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -3.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235   -3.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237   -4.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379   -4.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468   -5.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5418   -6.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9658   -7.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916   -7.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1940   -6.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7693   -5.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4433   -3.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133   -4.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727   -1.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -4.4206    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
  4  6  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6  7  2  0
  2 15  1  0
  2  3  1  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
  5  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
  8 21  1  0
  5  1  1  0
  3 22  1  0
 10 11  1  0
 22 23  2  0
  1  2  2  0
  8 24  1  0
 13 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1270094

   N'-[2-(3-chlorophenyl)-4-formyl-5-phenylpyrazol-3-yl]-N,N-dimethylmethanimidamide

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: 352.83

Molecular Weight (Monoisotopic): 352.1091

AlogP: 4.23

#Rotatable Bonds: 5

Polar Surface Area: 50.49

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.47

CX LogP: 4.10

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.39

Np Likeness Score: -1.29

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