5-methyl-1,3-diphenyl-1H-pyrazole-4-carbohydrazide

ID: ALA3099509

PubChem CID: 76317285

Max Phase: Preclinical

Molecular Formula: C17H16N4O

Molecular Weight: 292.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)NN)c(-c2ccccc2)nn1-c1ccccc1

Standard InChI:  InChI=1S/C17H16N4O/c1-12-15(17(22)19-18)16(13-8-4-2-5-9-13)20-21(12)14-10-6-3-7-11-14/h2-11H,18H2,1H3,(H,19,22)

Standard InChI Key:  QDVISOFFGYJOPL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   17.5651   -2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7479   -2.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4914   -3.6691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1502   -4.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8136   -3.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1453   -4.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4339   -5.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4295   -6.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1357   -6.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8478   -6.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8487   -5.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5896   -3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0488   -2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8611   -2.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7202   -1.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2731   -2.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6110   -1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1347   -0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3207   -0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9852   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4635   -2.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3448   -1.6663    0.0000 N   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
  5 12  1  0
 13 14  1  0
 13 15  2  0
  1 13  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  2 16  1  0
 14 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3099509

   5-Methyl-1,3-diphenylpyrazole-4-carbohydrazide

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: 292.34

Molecular Weight (Monoisotopic): 292.1324

AlogP: 2.45

#Rotatable Bonds: 3

Polar Surface Area: 72.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.61

CX Basic pKa: 2.69

CX LogP: 2.85

CX LogD: 2.85

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.44

Np Likeness Score: -1.54

References

1. Ningaiah S, Bhadraiah UK, Doddaramappa SD, Keshavamurthy S, Javarasetty C..  (2014)  Novel pyrazole integrated 1,3,4-oxadiazoles: synthesis, characterization and antimicrobial evaluation.,  24  (1): [PMID:24316123] [10.1016/j.bmcl.2013.11.029]

Source

Source(1):

• Scientific Literature