(5-(4-methoxyphenyl)-1H-pyrazol-4-yl)methanamine

ID: ALA5172209

Cas Number: 1011404-52-6

PubChem CID: 16767326

Product Number: M355954, Order Now?

Max Phase: Preclinical

Molecular Formula: C11H13N3O

Molecular Weight: 203.25

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2[nH]ncc2CN)cc1

Standard InChI:  InChI=1S/C11H13N3O/c1-15-10-4-2-8(3-5-10)11-9(6-12)7-13-14-11/h2-5,7H,6,12H2,1H3,(H,13,14)

Standard InChI Key:  IYARYCHVTBTRFD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.7001   -0.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    0.0752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325    0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354   -0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505    0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568   -0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -1.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -0.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749    1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    1.5746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  1  5  1  0
  6  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  2  0
  9 12  1  0
 12 13  1  0
  4 14  1  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5172209

   [3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylamine hydrochloride

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: 203.25

Molecular Weight (Monoisotopic): 203.1059

AlogP: 1.54

#Rotatable Bonds: 3

Polar Surface Area: 63.93

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.69

CX Basic pKa: 9.03

CX LogP: 0.81

CX LogD: -0.81

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.79

Np Likeness Score: -1.03

References

1. Proj M, Bozovičar K, Hrast M, Frlan R, Gobec S..  (2022)  DNA-encoded library screening on two validated enzymes of the peptidoglycan biosynthetic pathway.,  73  [PMID:35917835] [10.1016/j.bmcl.2022.128915]

Source

Source(1):

• Scientific Literature