N-(4-(benzhydryloxy)benzyl)-4-methyl-1H-pyrazole-1-carboxamide

ID: ALA4467076

Chembl Id: CHEMBL4467076

PubChem CID: 155531974

Max Phase: Preclinical

Molecular Formula: C25H23N3O2

Molecular Weight: 397.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cnn(C(=O)NCc2ccc(OC(c3ccccc3)c3ccccc3)cc2)c1

Standard InChI:  InChI=1S/C25H23N3O2/c1-19-16-27-28(18-19)25(29)26-17-20-12-14-23(15-13-20)30-24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-16,18,24H,17H2,1H3,(H,26,29)

Standard InChI Key:  QXJQWHGSLPGQSL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4467076

   ---

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: 397.48

Molecular Weight (Monoisotopic): 397.1790

AlogP: 5.12

#Rotatable Bonds: 6

Polar Surface Area: 56.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.08

CX LogD: 5.08

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -1.02

References

1. Otrubova K, Chatterjee S, Ghimire S, Cravatt BF, Boger DL..  (2019)  N-Acyl pyrazoles: Effective and tunable inhibitors of serine hydrolases.,  27  (8): [PMID:30879861] [10.1016/j.bmc.2019.03.020]

Source

Source(1):

• Scientific Literature