N'-[4-formyl-3-t-butyl-1-phenyl-1H-pyrazol-5-yl]-N,N-dimethyl-methanimidamide

ID: ALA1270396

PubChem CID: 52944571

Max Phase: Preclinical

Molecular Formula: C17H22N4O

Molecular Weight: 298.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)/C=N/c1c(C=O)c(C(C)(C)C)nn1-c1ccccc1

Standard InChI:  InChI=1S/C17H22N4O/c1-17(2,3)15-14(11-22)16(18-12-20(4)5)21(19-15)13-9-7-6-8-10-13/h6-12H,1-5H3/b18-12+

Standard InChI Key:  QQLKJQPKZQVLJX-LDADJPATSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.5399   -5.2743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666   -5.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -4.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234   -3.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   -4.5317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -3.1455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036   -1.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -4.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934   -3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -2.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640   -3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -4.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -4.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7923   -5.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6159   -5.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895   -4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9603   -4.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169   -1.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3910   -6.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993   -6.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6  7  2  0
  2 15  1  0
  2  3  1  0
  7  8  1  0
  3  4  2  0
  5  9  1  0
  4  5  1  0
 16 15  1  0
  9 10  2  0
  8 17  1  0
  5  1  1  0
  3 18  1  0
 10 11  1  0
 18 19  2  0
  1  2  2  0
  8 20  1  0
 15 21  1  0
 11 12  2  0
 15 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1270396

   N'-(5-tert-butyl-4-formyl-2-phenylpyrazol-3-yl)-N,N-dimethylmethanimidamide

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: 298.39

Molecular Weight (Monoisotopic): 298.1794

AlogP: 3.20

#Rotatable Bonds: 4

Polar Surface Area: 50.49

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.46

CX LogP: 3.40

CX LogD: 3.08

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.49

Np Likeness Score: -0.99

References

1. Cheng KM, Huang YY, Huang JJ, Kaneko K, Kimura M, Takayama H, Juang SH, Wong FF..  (2010)  Synthesis and antiproliferative evaluation of N,N-disubstituted-N'-[1-aryl-1H-pyrazol-5-yl]-methnimidamides.,  20  (22): [PMID:20855206] [10.1016/j.bmcl.2010.08.133]

Source

Source(1):

• Scientific Literature