SID134415566

ID: ALA1976824

Cas Number: 378211-85-9

PubChem CID: 670824

Product Number: P184133, Order Now?

Max Phase: Preclinical

Molecular Formula: C7H5N3O2

Molecular Weight: 163.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc2ncccn2n1

Standard InChI:  InChI=1S/C7H5N3O2/c11-7(12)5-4-6-8-2-1-3-10(6)9-5/h1-4H,(H,11,12)

Standard InChI Key:  DZPAOAZDQHZRGG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.2691    0.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691   -0.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -0.3385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -0.5935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524    0.8990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379    0.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316    0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524   -0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669    0.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0
  2  9  1  0
  3  4  1  0
  3  6  1  0
  3 10  1  0
  4  7  2  0
  5  6  1  0
  5 12  2  0
  6  8  2  0
  7  8  1  0
  7  9  1  0
 10 11  2  0
 11 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1976824

   Pyrazolo[1,5-a]pyrimidine-2-carboxylic 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: 163.14

Molecular Weight (Monoisotopic): 163.0382

AlogP: 0.43

#Rotatable Bonds: 1

Polar Surface Area: 67.49

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.13

CX Basic pKa: ┄

CX LogP: 0.70

CX LogD: -2.76

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.66

Np Likeness Score: -2.16

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays