SID47194243

ID: ALA1794123

PubChem CID: 2725675

Max Phase: Preclinical

Molecular Formula: C11H12N2O

Molecular Weight: 188.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=NNC(=O)C1Cc1ccccc1

Standard InChI:  InChI=1S/C11H12N2O/c1-8-10(11(14)13-12-8)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,14)

Standard InChI Key:  GHYQEUSBJOLBDF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.7519   -0.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -1.9018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644   -2.6864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844   -1.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519   -1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394   -2.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -0.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148    0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0
  2  3  1  0
  2  5  1  0
  3  6  2  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  6  9  1  0
  7  8  1  0
  8 10  2  0
  8 11  1  0
 10 12  1  0
 11 13  2  0
 12 14  2  0
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1794123

   4-benzyl-5-methyl-2,4-dihydro-3H-pyrazol-3-one

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: 188.23

Molecular Weight (Monoisotopic): 188.0950

AlogP: 1.35

#Rotatable Bonds: 2

Polar Surface Area: 41.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.77

CX Basic pKa: 1.65

CX LogP: 1.77

CX LogD: 1.77

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.75

Np Likeness Score: -0.41

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays