(E)-1,5-dimethyl-4-((2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)diazenyl)-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

ID: ALA4097752

PubChem CID: 137660857

Max Phase: Preclinical

Molecular Formula: C24H21N7O

Molecular Weight: 423.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn2c(-c3ccccc3)ccnc2c1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O

Standard InChI:  InChI=1S/C24H21N7O/c1-16-21(23-25-15-14-20(30(23)28-16)18-10-6-4-7-11-18)26-27-22-17(2)29(3)31(24(22)32)19-12-8-5-9-13-19/h4-15H,1-3H3/b27-26+

Standard InChI Key:  HMGAWCIFNUHAOC-CYYJNZCTSA-N

Molfile:  

     RDKit          2D

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   21.2927   -0.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0074   -0.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7259   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5134   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9953    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5056    0.7364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7728   -1.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2244   -2.0062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4839   -2.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0032    1.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0054   -3.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4942   -4.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2774   -3.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2724   -3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9368   -2.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1805   -3.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2438   -4.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9476   -4.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8610   -5.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5304   -5.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2830   -5.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3623   -4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6918   -4.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7152    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7131    2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9969    3.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2813    2.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2869    2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 31 32  2  0
 32 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4097752

   ---

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: 423.48

Molecular Weight (Monoisotopic): 423.1808

AlogP: 4.92

#Rotatable Bonds: 4

Polar Surface Area: 81.84

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.01

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -1.26

References

1. Cherukupalli S, Karpoormath R, Chandrasekaran B, Hampannavar GA, Thapliyal N, Palakollu VN..  (2017)  An insight on synthetic and medicinal aspects of pyrazolo[1,5-a]pyrimidine scaffold.,  126  [PMID:27894044] [10.1016/j.ejmech.2016.11.019]

Source

Source(1):

• Scientific Literature