ethyl 3-(trifluoromethyl)-1H-pyrazole-5-carboxylate

ID: ALA5289548

Chembl Id: CHEMBL5289548

Max Phase: Preclinical

Molecular Formula: C7H7F3N2O2

Molecular Weight: 208.14

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cc(C(F)(F)F)n[nH]1

Standard InChI:  InChI=1S/C7H7F3N2O2/c1-2-14-6(13)4-3-5(12-11-4)7(8,9)10/h3H,2H2,1H3,(H,11,12)

Standard InChI Key:  AKFFNTKRAYWFRN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289548

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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: 208.14

Molecular Weight (Monoisotopic): 208.0460

AlogP: 1.61

#Rotatable Bonds: 2

Polar Surface Area: 54.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.52

CX Basic pKa: ┄

CX LogP: 1.82

CX LogD: 1.58

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.75

Np Likeness Score: -1.52

References

1. Sethi A, Sanam S, Alvala M..  (2021)  Non-carbohydrate strategies to inhibit lectin proteins with special emphasis on galectins.,  222  [PMID:34146913] [10.1016/j.ejmech.2021.113561]

Source

Source(1):

• Scientific Literature