N-(biphenyl-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide

ID: ALA2272367

PubChem CID: 59849159

Max Phase: Preclinical

Molecular Formula: C18H17N3O

Molecular Weight: 291.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(C)cc1C(=O)Nc1ccccc1-c1ccccc1

Standard InChI:  InChI=1S/C18H17N3O/c1-13-16(12-21(2)20-13)18(22)19-17-11-7-6-10-15(17)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,19,22)

Standard InChI Key:  QSEFOHBKAUYZRR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   10.8326   -1.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8314   -1.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5395   -2.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2491   -1.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2463   -1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5377   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5411   -3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8317   -3.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8312   -4.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5393   -4.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2495   -4.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2465   -3.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1234   -2.3584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4160   -1.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7080   -2.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4166   -1.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9330   -2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4490   -2.7547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256   -3.4185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7041   -3.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6688   -4.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3  7  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 15  2  0
 19 21  1  0
 17 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272367

   1,3-dimethyl-N-(2-phenylphenyl)pyrazole-4-carboxamide

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: 291.35

Molecular Weight (Monoisotopic): 291.1372

AlogP: 3.65

#Rotatable Bonds: 3

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.16

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -1.73

References

1. Yoshikawa Y, Katsuta H, Kishi J, Yanase Y.  (2011)  Structure-activity relationship of carboxin-related carboxamides as fungicide,  36  (3): [10.1584/jpestics.G10-70]

Source

Source(1):

• Scientific Literature