3-(1H-pyrazol-5-yl)aniline

ID: ALA5201189

Cas Number: 89260-46-8

PubChem CID: 2735398

Product Number: A699928, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H9N3

Molecular Weight: 159.19

Names and Identifiers

Canonical SMILES:  Nc1cccc(-c2cc[nH]n2)c1

Standard InChI:  InChI=1S/C9H9N3/c10-8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H,10H2,(H,11,12)

Standard InChI Key:  SXPNWQIDNWGAEB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.1094    0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238   -0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804    0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732    0.1547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    0.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128    1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    1.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -1.9848    0.0000 N   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 11  1  0
 10 11  2  0
  6  7  1  0
  7  8  2  0
  9 10  1  0
  8  9  1  0
  4 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5201189

   3-(1H-Pyrazol-3-yl)aniline

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: 159.19

Molecular Weight (Monoisotopic): 159.0796

AlogP: 1.66

#Rotatable Bonds: 1

Polar Surface Area: 54.70

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.80

CX LogP: 1.48

CX LogD: 1.48

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.62

Np Likeness Score: -1.69

References

1. Liberelle M, Toulotte F, Renault N, Gelin M, Allemand F, Melnyk P, Guichou JF, Cotelle P..  (2022)  Toward the Design of Ligands Selective for the C-Terminal Domain of TEADs.,  65  (8.0): [PMID:35389210] [10.1021/acs.jmedchem.2c00075]

Source

Source(1):

• Scientific Literature