3-(4-Chlorophenyl)-1-methyl-1H-pyrazol-5-ol

ID: ALA4743178

PubChem CID: 23150870

Max Phase: Preclinical

Molecular Formula: C10H9ClN2O

Molecular Weight: 208.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1nc(-c2ccc(Cl)cc2)cc1O

Standard InChI:  InChI=1S/C10H9ClN2O/c1-13-10(14)6-9(12-13)7-2-4-8(11)5-3-7/h2-6,14H,1H3

Standard InChI Key:  NUEHXBGHKXUYHU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    9.6687  -11.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6675  -12.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3756  -12.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0852  -12.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0824  -11.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3738  -11.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3692  -10.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288   -9.9433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7740   -9.1668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9568   -9.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7067   -9.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3754  -13.7009    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2524   -8.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4744   -8.5096    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
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  6  7  1  0
  3 12  1  0
  9 13  1  0
 10 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4743178

   5-(4-Chloro-phenyl)-2-methyl-2H-pyrazol-3-ol

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: 208.65

Molecular Weight (Monoisotopic): 208.0403

AlogP: 2.45

#Rotatable Bonds: 1

Polar Surface Area: 38.05

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.97

CX Basic pKa: 2.36

CX LogP: 2.82

CX LogD: 1.58

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.78

Np Likeness Score: -1.56

References

1. Mahy W,Willis NJ,Zhao Y,Woodward HL,Svensson F,Sipthorp J,Vecchia L,Ruza RR,Hillier J,Kjær S,Frew S,Monaghan A,Bictash M,Salinas PC,Whiting P,Vincent JP,Jones EY,Fish PV.  (2020)  5-Phenyl-1,3,4-oxadiazol-2(3H)-ones Are Potent Inhibitors of Notum Carboxylesterase Activity Identified by the Optimization of a Crystallographic Fragment Screening Hit.,  63  (21): [PMID:33124429] [10.1021/acs.jmedchem.0c01391]

Source

Source(1):

• Scientific Literature