3-(2-chlorophenylcarbamoyl)-1-methyl-1H-pyrazole-5-carboxylic acid

ID: ALA4878930

PubChem CID: 19580056

Max Phase: Preclinical

Molecular Formula: C12H10ClN3O3

Molecular Weight: 279.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1nc(C(=O)Nc2ccccc2Cl)cc1C(=O)O

Standard InChI:  InChI=1S/C12H10ClN3O3/c1-16-10(12(18)19)6-9(15-16)11(17)14-8-5-3-2-4-7(8)13/h2-6H,1H3,(H,14,17)(H,18,19)

Standard InChI Key:  TWVGGGWFDGMLEB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   31.0736  -15.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0724  -16.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7873  -16.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5037  -16.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5008  -15.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7855  -15.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7871  -17.8111    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   30.3577  -16.9851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6435  -16.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9287  -16.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6441  -15.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1787  -16.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6262  -17.2628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0382  -17.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8452  -17.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8058  -17.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7021  -18.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8815  -18.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1865  -19.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878930

   3-[(2-chloroanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 279.68

Molecular Weight (Monoisotopic): 279.0411

AlogP: 2.02

#Rotatable Bonds: 3

Polar Surface Area: 84.22

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.25

CX Basic pKa: ┄

CX LogP: 2.06

CX LogD: -1.38

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.90

Np Likeness Score: -2.07

References

1. Richardson NL, O'Malley LJ, Weissberger D, Tumber A, Schofield CJ, Griffith R, Jones NM, Hunter L..  (2021)  Discovery of neuroprotective agents that inhibit human prolyl hydroxylase PHD2.,  38  [PMID:33862469] [10.1016/j.bmc.2021.116115]

Source

Source(1):

• Scientific Literature