1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-(4-chlorophenyl)-urea

ID: ALA4444555

Chembl Id: CHEMBL4444555

PubChem CID: 42732619

Max Phase: Preclinical

Molecular Formula: C21H23ClN4O

Molecular Weight: 382.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C21H23ClN4O/c1-14-5-11-17(12-6-14)26-19(13-18(25-26)21(2,3)4)24-20(27)23-16-9-7-15(22)8-10-16/h5-13H,1-4H3,(H2,23,24,27)

Standard InChI Key:  SXYDUPCCSOBLBR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4444555

   1-[5-Tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-(4-chlorophenyl)urea

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: 382.89

Molecular Weight (Monoisotopic): 382.1560

AlogP: 5.78

#Rotatable Bonds: 3

Polar Surface Area: 58.95

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.37

CX Basic pKa: 1.90

CX LogP: 6.34

CX LogD: 6.34

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -2.07

References

1.  (2016)  7  (7): [10.1039/C6MD00262E]

Source

Source(1):

• Scientific Literature