4-(3-(4-Fluorophenyl)-1-methyl-1H-pyrazol-4-yl)pyridine

ID: ALA2420700

PubChem CID: 22037373

Max Phase: Preclinical

Molecular Formula: C15H12FN3

Molecular Weight: 253.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccncc2)c(-c2ccc(F)cc2)n1

Standard InChI:  InChI=1S/C15H12FN3/c1-19-10-14(11-6-8-17-9-7-11)15(18-19)12-2-4-13(16)5-3-12/h2-10H,1H3

Standard InChI Key:  DSFLBGZXRVTGEA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   16.3332   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3321   -2.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0469   -3.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7634   -2.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7606   -1.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0451   -1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4785   -3.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4964   -4.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2875   -4.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7547   -3.5569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2523   -2.9026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7745   -4.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0714   -3.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3504   -4.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3359   -5.2014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0483   -5.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7663   -5.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6186   -1.5294    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5795   -3.5352    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
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  1 18  1  0
 10 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2420700

   4-[3-(4-Fluorophenyl)-1-methyl-1h-pyrazol-4-yl]pyridine

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: 253.28

Molecular Weight (Monoisotopic): 253.1015

AlogP: 3.29

#Rotatable Bonds: 2

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.27

CX LogP: 3.01

CX LogD: 3.01

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: -1.59

References

1. Mente S, Arnold E, Butler T, Chakrapani S, Chandrasekaran R, Cherry K, DiRico K, Doran A, Fisher K, Galatsis P, Green M, Hayward M, Humphrey J, Knafels J, Li J, Liu S, Marconi M, McDonald S, Ohren J, Paradis V, Sneed B, Walton K, Wager T..  (2013)  Ligand-protein interactions of selective casein kinase 1δ inhibitors.,  56  (17): [PMID:23919824] [10.1021/jm4006324]

Source

Source(1):

• Scientific Literature