1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-1H-pyrazol-5-ol

ID: ALA3145387

Cas Number: 23898-81-9

PubChem CID: 12771908

Max Phase: Preclinical

Molecular Formula: C10H12N4O

Molecular Weight: 204.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)nc(-n2[nH]c(C)cc2=O)n1

Standard InChI:  InChI=1S/C10H12N4O/c1-6-4-7(2)12-10(11-6)14-9(15)5-8(3)13-14/h4-5,13H,1-3H3

Standard InChI Key:  LQOUDVFXKBJRKL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.5405   -7.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394   -8.1654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -8.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9707   -8.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9679   -7.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524   -6.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -9.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851   -9.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398  -10.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650  -10.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9200   -9.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259   -6.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -6.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499  -11.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -9.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  3  7  1  0
  1 12  1  0
  5 13  1  0
 10 14  1  0
  8 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3145387

   2-(4,6-Dimethyl-pyrimidin-2-yl)-5-methyl-1,2-dihydro-pyrazol-3-one

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: 204.23

Molecular Weight (Monoisotopic): 204.1011

AlogP: 0.88

#Rotatable Bonds: 1

Polar Surface Area: 63.57

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.76

CX Basic pKa: 4.11

CX LogP: -0.09

CX LogD: -0.91

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.75

Np Likeness Score: -1.22

References

1. KONISHI K, KURAGANO T.  (1990)  Fungicidal Activity of Pyrazolylpyrimidines,  15  (1): [10.1584/jpestics.15.13]

Source

Source(1):

• Scientific Literature