SID846673

ID: ALA1604757

Cas Number: 3528-49-2

PubChem CID: 649067

Max Phase: Preclinical

Molecular Formula: C11H13N3

Molecular Weight: 187.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cnn(Cc2ccccc2)c1N

Standard InChI:  InChI=1S/C11H13N3/c1-9-7-13-14(11(9)12)8-10-5-3-2-4-6-10/h2-7H,8,12H2,1H3

Standard InChI Key:  SVINJSJPUAJVMO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.5194   -1.6404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -2.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327   -1.8704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069   -2.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319   -2.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338   -0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   -0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -3.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628   -0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  1  6  1  0
  2  7  2  0
  3  4  1  0
  4  5  2  0
  5  7  1  0
  5 11  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  9 12  1  0
 10 13  2  0
 12 14  2  0
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604757

   2-Benzyl-4-methyl-2H-pyrazol-3-ylamine

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: 187.25

Molecular Weight (Monoisotopic): 187.1109

AlogP: 1.82

#Rotatable Bonds: 2

Polar Surface Area: 43.84

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.47

CX LogP: 1.90

CX LogD: 1.90

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.78

Np Likeness Score: -1.67

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays