3-(4-methoxyphenyl)-1-(4-nitrophenyl)-1H-pyrazol-5-ol

ID: ALA3144828

Chembl Id: CHEMBL3144828

Cas Number: 428839-06-9

PubChem CID: 773154

Max Phase: Preclinical

Molecular Formula: C16H13N3O4

Molecular Weight: 311.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(=O)n(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc1

Standard InChI:  InChI=1S/C16H13N3O4/c1-23-14-8-2-11(3-9-14)15-10-16(20)18(17-15)12-4-6-13(7-5-12)19(21)22/h2-10,17H,1H3

Standard InChI Key:  JOVRGUDJBLTHAM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3144828

   3-(4-methoxyphenyl)-1-(4-nitrophenyl)-1H-pyrazol-5-ol

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: 311.30

Molecular Weight (Monoisotopic): 311.0906

AlogP: 2.75

#Rotatable Bonds: 4

Polar Surface Area: 90.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.93

CX Basic pKa: 0.51

CX LogP: 2.16

CX LogD: 1.63

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: -1.24

References

1. Guiguemde WA, Shelat AA, Bouck D, Duffy S, Crowther GJ, Davis PH, Smithson DC, Connelly M, Clark J, Zhu F, Jiménez-Díaz MB, Martinez MS, Wilson EB, Tripathi AK, Gut J, Sharlow ER, Bathurst I, El Mazouni F, Fowble JW, Forquer I, McGinley PL, Castro S, Angulo-Barturen I, Ferrer S, Rosenthal PJ, Derisi JL, Sullivan DJ, Lazo JS, Roos DS, Riscoe MK, Phillips MA, Rathod PK, Van Voorhis WC, Avery VM, Guy RK..  (2010)  Chemical genetics of Plasmodium falciparum.,  465  (7296): [PMID:20485428] [10.1038/nature09099]

2. PubChem BioAssay data set, 

Source

Source(2):

• St Jude Malaria Screening
• PubChem BioAssays