4-(3,5-dimethyl-1H-pyrazol-4-yl)-2,2-dimethylchroman-7-ol

ID: ALA3220674

PubChem CID: 90667269

Max Phase: Preclinical

Molecular Formula: C16H20N2O2

Molecular Weight: 272.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1n[nH]c(C)c1C1CC(C)(C)Oc2cc(O)ccc21

Standard InChI:  InChI=1S/C16H20N2O2/c1-9-15(10(2)18-17-9)13-8-16(3,4)20-14-7-11(19)5-6-12(13)14/h5-7,13,19H,8H2,1-4H3,(H,17,18)

Standard InChI Key:  SWMVPTMNOLXOKX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   31.1542  -21.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3292  -21.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7417  -22.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4611  -20.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4599  -21.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1747  -21.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1729  -20.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8883  -20.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8917  -21.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6109  -21.9240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3279  -20.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6041  -20.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6004  -19.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7451  -21.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2646  -18.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0064  -18.1632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1820  -18.1669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9309  -18.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1475  -19.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0504  -19.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  9  2  0
  8 12  1  0
  9 10  1  0
 10  2  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
  8  7  2  0
  5 14  1  0
 13 15  1  0
  7  4  1  0
  8  9  1  0
  2  1  1  0
  4  5  2  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 13  2  0
  3  2  1  0
 18 19  1  0
  5  6  1  0
 15 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3220674

   4-(3,5-dimethyl-1H-pyrazol-4-yl)-2,2-dimethyl-3,4-dihydrochromen-7-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: 272.35

Molecular Weight (Monoisotopic): 272.1525

AlogP: 3.43

#Rotatable Bonds: 1

Polar Surface Area: 58.14

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.59

CX Basic pKa: 3.88

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.84

Np Likeness Score: 0.62

References

1. Oh S, Cho SW, Yang J, Sun HJ, Chung YS, Shin CS, Park SB.  (2011)  Discovery of a novel benzopyranyl compound as a potent in vitro and in vivo osteogenic agent,  2  (1): [10.1039/C0MD00149J]

Source

Source(1):

• Scientific Literature