SID24801545

ID: ALA1306778

Cas Number: 436086-92-9

PubChem CID: 2758649

Max Phase: Preclinical

Molecular Formula: C9H14N2O2

Molecular Weight: 182.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)n(CC(C)C(=O)O)n1

Standard InChI:  InChI=1S/C9H14N2O2/c1-6(9(12)13)5-11-8(3)4-7(2)10-11/h4,6H,5H2,1-3H3,(H,12,13)

Standard InChI Key:  JQGMPUXUJVGEAE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5498    1.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -0.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -1.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826   -1.9033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -0.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222   -0.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -1.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299    0.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273   -2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    0.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0
  2 10  1  0
  3  4  1  0
  3  5  1  0
  3  7  1  0
  4  6  2  0
  5  8  2  0
  5 11  1  0
  6  8  1  0
  6 12  1  0
  7  9  1  0
  9 10  1  0
  9 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1306778

   3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid

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: 182.22

Molecular Weight (Monoisotopic): 182.1055

AlogP: 1.22

#Rotatable Bonds: 3

Polar Surface Area: 55.12

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.57

CX Basic pKa: 3.55

CX LogP: 0.49

CX LogD: -1.99

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.76

Np Likeness Score: -1.74

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays