2853-0061 Screening compound: propan-2-yl 2-(4-bromo-2-{2-[3-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}phenoxy)acetate

2853-0061 Screening compound: propan-2-yl 2-(4-bromo-2-{2-[3-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}phenoxy)acetate
2853-0061 Screening compound: propan-2-yl 2-(4-bromo-2-{2-[3-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}phenoxy)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2853-0061
propan-2-yl 2-(4-bromo-2-{2-[3-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}phenoxy)acetate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

2853-0061

Molecular Formula

C31H29BrN4O5S (C31 H29 BrN4 O5 S)

Compound Name

propan-2-yl 2-(4-bromo-2-{2-[3-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}phenoxy)acetate

IUPAC name

propan-2-yl 2-(4-bromo-2-{2-[3-(25-dimethylphenyl)-5-(3-nitrophenyl)-45-dihydro-1H-pyrazol-1-yl]-13-thiazol-4-yl}phenoxy)acetate

SMILES

CC(C)OC(COc(ccc(Br)c1)c1-c1csc(N(C(C2)c3cc([N+]([O-])=O)ccc3)N=C2c2c(C)ccc(C)c2)n1)=O

InChI

InChI=1S/C31H29BrN4O5S/c1-18(2)41-30(37)16-40-29-11-10-22(32)14-25(29)27-17-42-31(33-27)35-28(21-6-5-7-23(13-21)36(38)39)15-26(34-35)24-12-19(3)8-9-20(24)4/h5-14,17-18,28H,15-16H2,1-4H3/t28-/m0/s1

InChI Key

ZXICZNZKYLSAQY-NDEPHWFRSA-N

MDL Number (MFCD)

MFCD02085018

Chemical and Physical Properties

Saltdata

HBr

Molecular Weight

649.57

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

8.595

Distribution Coefficient, logD

8.595

Water Solubility, LogSw

-5.68

Polar Surface Area

84.273

Acid Dissociation Constant (pKa)

12.67

Base Dissociation Constant (pKb)

2.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.80

2853-0061 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 2853-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2853-0061?
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What is the minimum amount of 2853-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2853-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2853-0061
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 2853-0061 available by request