4-propyl-2-(1-propyl-1H-pyrazol-3-yl)phenol

ID: ALA4539021

PubChem CID: 155544730

Max Phase: Preclinical

Molecular Formula: C15H20N2O

Molecular Weight: 244.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCc1ccc(O)c(-c2ccn(CCC)n2)c1

Standard InChI:  InChI=1S/C15H20N2O/c1-3-5-12-6-7-15(18)13(11-12)14-8-10-17(16-14)9-4-2/h6-8,10-11,18H,3-5,9H2,1-2H3

Standard InChI Key:  CSMCOMGJKOPCRL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8949  -21.4657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279  -21.9478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821  -22.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035  -22.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5578  -21.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594  -23.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582  -23.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663  -24.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759  -23.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731  -23.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645  -22.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620  -21.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960  -20.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889  -20.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901  -19.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661  -25.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583  -25.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581  -26.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 10  3  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4539021

   ---

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: 244.34

Molecular Weight (Monoisotopic): 244.1576

AlogP: 3.62

#Rotatable Bonds: 5

Polar Surface Area: 38.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.38

CX Basic pKa: 1.78

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.87

Np Likeness Score: -0.93

References

1. Yuan Y, Subedi L, Lim D, Jung JK, Kim SY, Seo SY..  (2019)  Synthesis and anti-neuroinflammatory activity of N-heterocyclic analogs based on natural biphenyl-neolignan honokiol.,  29  (2): [PMID:30472026] [10.1016/j.bmcl.2018.11.014]

Source

Source(1):

• Scientific Literature