5-Amino-3-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile

ID: ALA2393369

Chembl Id: CHEMBL2393369

Cas Number: 1020416-38-9

PubChem CID: 4962701

Max Phase: Preclinical

Molecular Formula: C8H11N5

Molecular Weight: 177.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(N2CCCC2)n[nH]c1N

Standard InChI:  InChI=1S/C8H11N5/c9-5-6-7(10)11-12-8(6)13-3-1-2-4-13/h1-4H2,(H3,10,11,12)

Standard InChI Key:  RQDSNKYYHIZWJX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2393369

   3-Amino-5-(Pyrrolidin-1-Yl)-1h-Pyrazole-4-Carbonitrile

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: 177.21

Molecular Weight (Monoisotopic): 177.1014

AlogP: 0.46

#Rotatable Bonds: 1

Polar Surface Area: 81.73

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.67

CX LogP: 0.50

CX LogD: 0.50

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.65

Np Likeness Score: -1.82

References

1. Al-Adiwish WM, Tahir MI, Siti-Noor-Adnalizawati A, Hashim SF, Ibrahim N, Yaacob WA..  (2013)  Synthesis, antibacterial activity and cytotoxicity of new fused pyrazolo[1,5-a]pyrimidine and pyrazolo[5,1-c][1,2,4]triazine derivatives from new 5-aminopyrazoles.,  64  [PMID:23669354] [10.1016/j.ejmech.2013.04.029]

2. Müller J, Klein R, Tarkhanova O, Gryniukova A, Borysko P, Merkl S, Ruf M, Neumann A, Gastreich M, Moroz YS, Klebe G, Glinca S..  (2022)  Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.,  65  (23.0): [PMID:36069712] [10.1021/acs.jmedchem.2c00813]

Source

Source(1):

• Scientific Literature