3-(4-Fluorophenyl)-1H-pyrazole-4-carbaldehyde

ID: ALA4475035

Cas Number: 306936-57-2

PubChem CID: 605439

Product Number: F135768, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H7FN2O

Molecular Weight: 190.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=Cc1c[nH]nc1-c1ccc(F)cc1

Standard InChI:  InChI=1S/C10H7FN2O/c11-9-3-1-7(2-4-9)10-8(6-14)5-12-13-10/h1-6H,(H,12,13)

Standard InChI Key:  CMXTUUXWJBLVEH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   29.3376  -13.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3345  -12.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3426  -15.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3390  -16.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0465  -16.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7546  -16.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7506  -15.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0426  -14.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4634  -16.5221    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.6322  -14.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6314  -14.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8448  -13.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3595  -14.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8462  -15.1532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0
  1  2  2  0
 10  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475035

   3-(4-Fluorophenyl)-1H-pyrazole-4-carboxaldehyde

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: 190.18

Molecular Weight (Monoisotopic): 190.0542

AlogP: 2.03

#Rotatable Bonds: 2

Polar Surface Area: 45.75

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.86

CX Basic pKa: 1.99

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.74

Np Likeness Score: -1.55

References

1. Huber SK, Höfner G, Wanner KT..  (2019)  Application of the concept of oxime library screening by mass spectrometry (MS) binding assays to pyrrolidine-3-carboxylic acid derivatives as potential inhibitors of γ-aminobutyric acid transporter 1 (GAT1).,  27  (13): [PMID:31097402] [10.1016/j.bmc.2019.05.001]

2. Kern F, Wanner KT..  (2019)  Screening oxime libraries by means of mass spectrometry (MS) binding assays: Identification of new highly potent inhibitors to optimized inhibitors γ-aminobutyric acid transporter 1.,  27  (7): [PMID:30777661] [10.1016/j.bmc.2019.02.015]

Source

Source(1):

• Scientific Literature