5-(4-chlorophenyl)-3-(methylthio)-1H-pyrazole

ID: ALA5282295

Max Phase: Preclinical

Molecular Formula: C10H9ClN2S

Molecular Weight: 224.72

Names and Identifiers

Canonical SMILES:  CSc1cc(-c2ccc(Cl)cc2)[nH]n1

Standard InChI:  InChI=1S/C10H9ClN2S/c1-14-10-6-9(12-13-10)7-2-4-8(11)5-3-7/h2-6H,1H3,(H,12,13)

Standard InChI Key:  NMFILWCOJGTBKF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   18.9467   -4.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9455   -5.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6536   -5.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3633   -5.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3604   -4.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6518   -4.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2375   -5.6602    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.0644   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8121   -4.3489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3567   -3.7396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9454   -3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1467   -3.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2749   -2.2856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.0873   -2.1970    0.0000 C   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
  2  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  2  0
  5  8  1  0
 11 13  1  0
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5282295

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 224.72

Molecular Weight (Monoisotopic): 224.0175

AlogP: 3.45

#Rotatable Bonds: 2

Polar Surface Area: 28.68

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.43

CX Basic pKa: 1.90

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.79

Np Likeness Score: -1.59

References

1. Bianchini G, Tomassetti M, Lillini S, Sirico A, Bovolenta S, Za L, Liberati C, Novelli R, Aramini A..  (2021)  Discovery of Novel TRPM8 Blockers Suitable for the Treatment of Somatic and Ocular Painful Conditions: A Journey through pK_a and LogD Modulation.,  64  (22): [PMID:34762442] [10.1021/acs.jmedchem.1c01647]

Source

Source(1):

• Scientific Literature