A0070216 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide

A0070216 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide
A0070216 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070216
N-{[5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide

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

A0070216

Molecular Formula

C29H26BrFN6O2S (C29 H26 BrFN6 O2 S)

Compound Name

N-{[5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide

IUPAC name

N-{[5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-124-triazol-3-yl]methyl}-3-methylbenzamide

SMILES

Cc1cccc(C(NCc(n2C)nnc2SCC(N(C(C2)c(cc3)ccc3F)N=C2c(cc2)ccc2Br)=O)=O)c1

InChI

InChI=1S/C29H26BrFN6O2S/c1-18-4-3-5-21(14-18)28(39)32-16-26-33-34-29(36(26)2)40-17-27(38)37-25(20-8-12-23(31)13-9-20)15-24(35-37)19-6-10-22(30)11-7-19/h3-14,25H,15-17H2,1-2H3,(H,32,39)/t25-/m1/s1

InChI Key

UHTFMAWNNYNRCK-RUZDIDTESA-N

MDL Number (MFCD)

MFCD02649943

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

621.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.314

Distribution Coefficient, logD

5.314

Water Solubility, LogSw

-5.35

Polar Surface Area

77.332

Acid Dissociation Constant (pKa)

11.99

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.70

References: we are preparing a list of scientific research reports with A0070216 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070216?
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What is the minimum amount of A0070216 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070216
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070216
  • 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 A0070216 available by request