Ethyl-5-imino-2-(4-nitrophenyl)-4,5-dihydro-2H-pyrazolo[4,3-c]isoquinoline-3-carboxylate

ID: ALA2334109

Chembl Id: CHEMBL2334109

PubChem CID: 71575610

Max Phase: Preclinical

Molecular Formula: C19H15N5O4

Molecular Weight: 377.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c2[nH]c(=N)c3ccccc3c2nn1-c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C19H15N5O4/c1-2-28-19(25)17-16-15(13-5-3-4-6-14(13)18(20)21-16)22-23(17)11-7-9-12(10-8-11)24(26)27/h3-10H,2H2,1H3,(H2,20,21)

Standard InChI Key:  URUDLHIBAKTBOV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2334109

   Ethyl 5-amino-2-(4-nitrophenyl)pyrazolo[4,3-c]isoquinoline-3-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: 377.36

Molecular Weight (Monoisotopic): 377.1124

AlogP: 3.07

#Rotatable Bonds: 4

Polar Surface Area: 126.90

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.46

CX LogP: 4.09

CX LogD: 3.02

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.32

Np Likeness Score: -1.13

References

1. Fadda AA, Afsah el-SM, Awad RS..  (2013)  Synthesis and antimicrobial activity of some new benzo and naphthonitrile derivatives.,  60  [PMID:23318903] [10.1016/j.ejmech.2012.11.017]

Source

Source(1):

• Scientific Literature