1'-ethyl-3'-methyl-1H,1'H-3,4'-bipyrazole

ID: ALA4764231

Cas Number: 1006464-91-0

PubChem CID: 7017815

Max Phase: Preclinical

Molecular Formula: C9H12N4

Molecular Weight: 176.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1cc(-c2cc[nH]n2)c(C)n1

Standard InChI:  InChI=1S/C9H12N4/c1-3-13-6-8(7(2)12-13)9-4-5-10-11-9/h4-6H,3H2,1-2H3,(H,10,11)

Standard InChI Key:  KKQDQBOHKDZMTM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.1189   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -4.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275   -3.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688   -4.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703   -4.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6308   -4.6460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2926   -4.1665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0411   -3.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239   -3.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263   -3.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -5.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251   -5.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  3  6  1  0
  4 11  1  0
  1 12  1  0
 12 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764231

   1'-Ethyl-3'-methyl-1'H,2H-3,4'-bipyrazole

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: 176.22

Molecular Weight (Monoisotopic): 176.1062

AlogP: 1.60

#Rotatable Bonds: 2

Polar Surface Area: 46.50

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.64

CX LogP: 1.23

CX LogD: 1.23

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.76

Np Likeness Score: -2.48

References

1. Lerner C,Jakob-Roetne R,Buettelmann B,Ehler A,Rudolph M,Rodríguez Sarmiento RM.  (2016)  Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.,  59  (22): [PMID:27685665] [10.1021/acs.jmedchem.6b00927]

Source

Source(1):

• Scientific Literature