(+/-)-1-(4-Chlorophenyl)-1H-pyrazole

ID: ALA4743342

Cas Number: 25419-86-7

PubChem CID: 12238132

Product Number: H735235, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H7ClN2

Molecular Weight: 178.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1ccc(-n2cccn2)cc1

Standard InChI:  InChI=1S/C9H7ClN2/c10-8-2-4-9(5-3-8)12-7-1-6-11-12/h1-7H

Standard InChI Key:  CLGKHQCZJWOXGO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.4931  -18.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920  -19.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000  -20.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097  -19.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069  -18.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1982  -18.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936  -17.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533  -17.1907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985  -16.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812  -16.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311  -17.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998  -20.9484    0.0000 Cl  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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  6  7  1  0
  3 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4743342

   1-(4-Chlorophenyl)-1H-pyrazole

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: 178.62

Molecular Weight (Monoisotopic): 178.0298

AlogP: 2.53

#Rotatable Bonds: 1

Polar Surface Area: 17.82

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.61

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.66

Np Likeness Score: -3.09

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