(4Z)-2-acetyl-4-[(3,5-dichlorophenyl)hydrazono]-5-methyl-pyrazol-3-one

ID: ALA5288560

Chembl Id: CHEMBL5288560

Max Phase: Preclinical

Molecular Formula: C12H10Cl2N4O2

Molecular Weight: 313.14

Names and Identifiers

Canonical SMILES:  CC(=O)N1N=C(C)/C(=N/Nc2cc(Cl)cc(Cl)c2)C1=O

Standard InChI:  InChI=1S/C12H10Cl2N4O2/c1-6-11(12(20)18(17-6)7(2)19)16-15-10-4-8(13)3-9(14)5-10/h3-5,15H,1-2H3/b16-11-

Standard InChI Key:  ZFYDFLFGCBEPPT-WJDWOHSUSA-N

Alternative Forms

1. Parent:

   

   ALA5288560

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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: 313.14

Molecular Weight (Monoisotopic): 312.0181

AlogP: 2.53

#Rotatable Bonds: 2

Polar Surface Area: 74.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.86

CX Basic pKa:

CX LogP: 3.31

CX LogD: 2.69

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.85

Np Likeness Score: -1.34

References

1. Zhao Z, Dai X, Li C, Wang X, Tian J, Feng Y, Xie J, Ma C, Nie Z, Fan P, Qian M, He X, Wu S, Zhang Y, Zheng X..  (2020)  Pyrazolone structural motif in medicinal chemistry: Retrospect and prospect.,  186  [PMID:31761383] [10.1016/j.ejmech.2019.111893]

Source

Source(1):

• Scientific Literature