1-Phenyl-3-benzylthio-4-carbethoxypyrazole-5-aminopropyl isothiocyanate

ID: ALA2253361

Chembl Id: CHEMBL2253361

PubChem CID: 76330018

Max Phase: Preclinical

Molecular Formula: C23H24N4O2S2

Molecular Weight: 452.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(SCc2ccccc2)nn(-c2ccccc2)c1NCCCN=C=S

Standard InChI:  InChI=1S/C23H24N4O2S2/c1-2-29-23(28)20-21(25-15-9-14-24-17-30)27(19-12-7-4-8-13-19)26-22(20)31-16-18-10-5-3-6-11-18/h3-8,10-13,25H,2,9,14-16H2,1H3

Standard InChI Key:  LVVDNSMAAHNXCF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2253361

   Ethyl 3-benzylsulfanyl-5-(3-isothiocyanatopropylamino)-1-phenylpyrazole-4-carboxylate

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: 452.61

Molecular Weight (Monoisotopic): 452.1341

AlogP: 5.25

#Rotatable Bonds: 11

Polar Surface Area: 68.51

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.34

CX LogP: 6.43

CX LogD: 6.43

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.14

Np Likeness Score: -1.09

References

1. Wu H, Feng JT, Lin KC, Zhang X..  (2012)  Synthesis and herbicidal activity of substituted pyrazole isothiocyanates.,  17  (10): [PMID:23075815] [10.3390/molecules171012187]

Source

Source(1):

• Scientific Literature