SID49674923

ID: ALA1496433

Cas Number: 548775-49-1

PubChem CID: 2079427

Max Phase: Preclinical

Molecular Formula: C14H14N4O5

Molecular Weight: 318.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cnn(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C14H14N4O5/c1-3-23-14(20)11-8-15-17(2)12(11)16-13(19)9-4-6-10(7-5-9)18(21)22/h4-8H,3H2,1-2H3,(H,16,19)

Standard InChI Key:  OALOHDPNQBFHDE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.1561   -2.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    0.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134    0.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718    1.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618   -0.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903   -1.0507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -1.3056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003    0.7760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056   -1.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356   -2.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0618   -0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157    0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -0.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618    0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -1.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  1 22  1  0
  2 13  2  0
  3 12  2  0
  4  9  1  0
  5  9  2  0
  6  8  1  0
  6 10  1  0
  6 21  1  0
  7 10  1  0
  7 13  1  0
  8 14  2  0
  9 16  1  0
 10 11  2  0
 11 12  1  0
 11 14  1  0
 13 15  1  0
 15 17  2  0
 15 18  1  0
 16 19  2  0
 16 20  1  0
 17 19  1  0
 18 20  2  0
 22 23  1  0
M  CHG  2   4  -1   9   1
M  END

Alternative Forms

1. Parent:

   

   ALA1496433

   Ethyl 1-methyl-5-[(4-nitrobenzoyl)amino]pyrazole-4-carboxylate

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: 318.29

Molecular Weight (Monoisotopic): 318.0964

AlogP: 1.76

#Rotatable Bonds: 5

Polar Surface Area: 116.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.07

CX Basic pKa: 0.89

CX LogP: 2.53

CX LogD: 2.53

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.51

Np Likeness Score: -1.94

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays