5,6-dihydro-1H-furo[3,2-c]pyrazole-3-carboxylic acid

ID: ALA503030

PubChem CID: 135412913

Max Phase: Preclinical

Molecular Formula: C6H6N2O3

Molecular Weight: 154.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1n[nH]c2c1OCC2

Standard InChI:  InChI=1S/C6H6N2O3/c9-6(10)4-5-3(7-8-4)1-2-11-5/h1-2H2,(H,7,8)(H,9,10)

Standard InChI Key:  OYBLGJJZUPBHEJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.5559   -4.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927   -3.6389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720   -2.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -2.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054   -2.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -1.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999   -3.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -3.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -2.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -3.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961   -4.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0
  3  4  1  0
  4  5  2  0
  7  8  2  0
  1  2  1  0
  4  6  1  0
  2  3  2  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA503030

   ---

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: 154.12

Molecular Weight (Monoisotopic): 154.0378

AlogP: 0.04

#Rotatable Bonds: 1

Polar Surface Area: 75.21

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.83

CX Basic pKa: ┄

CX LogP: -0.11

CX LogD: -3.36

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.60

Np Likeness Score: -0.83

References

1. Boatman PD, Richman JG, Semple G..  (2008)  Nicotinic acid receptor agonists.,  51  (24): [PMID:18983141] [10.1021/jm800896z]

Source

Source(1):

• Scientific Literature