1-(2-Hydroxyethyl)-3-methyl-5-(1-methyl-2-nitro-1H-imidazol-5-yl)-1H-pyrazole

ID: ALA3247275

Cas Number: 62144-04-1

PubChem CID: 12348486

Max Phase: Preclinical

Molecular Formula: C10H13N5O3

Molecular Weight: 251.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2cnc([N+](=O)[O-])n2C)n(CCO)n1

Standard InChI:  InChI=1S/C10H13N5O3/c1-7-5-8(14(12-7)3-4-16)9-6-11-10(13(9)2)15(17)18/h5-6,16H,3-4H2,1-2H3

Standard InChI Key:  ITSAHJLUNKVSMX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   10.9308   -5.0468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0310   -4.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5826   -6.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951   -5.5472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2756   -5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957   -4.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8621   -6.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7190   -3.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8497   -7.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0563   -5.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2948   -6.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1197   -6.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3864   -5.3519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7263   -4.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7984   -6.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5987   -6.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4204   -6.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2520   -7.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0
  1  4  1  0
  6  1  2  0
  4  5  1  0
  2  6  1  0
  4  3  1  0
  3  7  1  0
  6  8  1  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
 11 15  1  0
 16 17  2  0
 16 18  1  0
 12 16  1  0
M  CHG  2  16   1  18  -1
M  END

Alternative Forms

1. Parent:

   

   ALA3247275

   2-[3-Methyl-5-(1-methyl-2-nitro-1H-imidazol-5-yl)-1H-pyrazol-1-yl]ethan-1-ol

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: 251.25

Molecular Weight (Monoisotopic): 251.1018

AlogP: 0.49

#Rotatable Bonds: 4

Polar Surface Area: 99.01

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.58

CX LogP: 0.06

CX LogD: 0.06

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.63

Np Likeness Score: -1.46

References

1. Cavalleri B, Volpe G, Arioli V..  (1977)  Synthesis and biological activity of some vinyl-substituted 2-nitroimidazoles.,  20  (5): [PMID:16132] [10.1021/jm00215a007]

Source

Source(1):

• Scientific Literature