3335-0244 Screening compound: 1-(4-bromobenzoyl)-3,5-dimethyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazole

3335-0244 Screening compound: 1-(4-bromobenzoyl)-3,5-dimethyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazole
3335-0244 Screening compound: 1-(4-bromobenzoyl)-3,5-dimethyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 3335-0244
1-(4-bromobenzoyl)-3,5-dimethyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazole

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

3335-0244

Molecular Formula

C18H14BrN3O3S (C18 H14 BrN3 O3 S)

Compound Name

1-(4-bromobenzoyl)-3,5-dimethyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazole

IUPAC name

1-(4-bromobenzoyl)-35-dimethyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazole

SMILES

Cc(n(C(c(cc1)ccc1Br)=O)nc1C)c1Sc(cccc1)c1[N+]([O-])=O

InChI

InChI=1S/C18H14BrN3O3S/c1-11-17(26-16-6-4-3-5-15(16)22(24)25)12(2)21(20-11)18(23)13-7-9-14(19)10-8-13/h3-10H,1-2H3

InChI Key

QBCCHCVDWCAJAB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02328415

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.3

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.229

Distribution Coefficient, logD

4.229

Water Solubility, LogSw

-4.38

Polar Surface Area

60.661

Acid Dissociation Constant (pKa)

27.63

Base Dissociation Constant (pKb)

-1.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

3335-0244 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 3335-0244 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3335-0244?
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What is the minimum amount of 3335-0244 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3335-0244
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3335-0244
  • 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 3335-0244 available by request