(1,3-Diphenyl-1H-pyrazol-4-yl)methanol

ID: ALA4211723

Cas Number: 40278-32-8

PubChem CID: 740175

Product Number: D170164, Order Now?

Max Phase: Preclinical

Molecular Formula: C16H14N2O

Molecular Weight: 250.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OCc1cn(-c2ccccc2)nc1-c1ccccc1

Standard InChI:  InChI=1S/C16H14N2O/c19-12-14-11-18(15-9-5-2-6-10-15)17-16(14)13-7-3-1-4-8-13/h1-11,19H,12H2

Standard InChI Key:  RTJRIXAAKFEPLD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.9963   -4.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177   -4.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762   -3.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091   -3.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -3.7591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -2.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198   -1.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068   -0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -1.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -2.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180   -5.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -5.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795   -5.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589   -5.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422   -5.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450   -6.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688   -6.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818   -5.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  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
  4  6  1  0
  2 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4211723

   (1,3-DIPHENYL-1H-PYRAZOL-4-YL)METHANOL

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: 250.30

Molecular Weight (Monoisotopic): 250.1106

AlogP: 3.03

#Rotatable Bonds: 3

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: ┄

CX Basic pKa: 1.27

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -1.33

References

1. Dayakar C, Kumar BS, Sneha G, Sagarika G, Meghana K, Ramakrishna S, Prakasham RS, China Raju B..  (2017)  Synthesis, pharmacological activities and molecular docking studies of pyrazolyltriazoles as anti-bacterial and anti-inflammatory agents.,  25  (20): [PMID:28927905] [10.1016/j.bmc.2017.08.042]

Source

Source(1):

• Scientific Literature