A0070201 Screening compound: N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide

A0070201 Screening compound: N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide
A0070201 Screening compound: N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070201
N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-nitrophenyl)-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

A0070201

Molecular Formula

C32H26FN7O4S2 (C32 H26 FN7 O4 S2)

Compound Name

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

IUPAC name

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

SMILES

Cc1cccc(C(NCc(n2-c(cc3)ccc3[N+]([O-])=O)nnc2SCC(N(C(C2)c(cc3)ccc3F)N=C2c2cccs2)=O)=O)c1

InChI

InChI=1S/C32H26FN7O4S2/c1-20-4-2-5-22(16-20)31(42)34-18-29-35-36-32(38(29)24-11-13-25(14-12-24)40(43)44)46-19-30(41)39-27(21-7-9-23(33)10-8-21)17-26(37-39)28-6-3-15-45-28/h2-16,27H,17-19H2,1H3,(H,34,42)/t27-/m1/s1

InChI Key

RVLCUCJHRLHLCY-HHHXNRCGSA-N

MDL Number (MFCD)

MFCD02649930

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

655.73

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

5.815

Distribution Coefficient, logD

5.815

Water Solubility, LogSw

-5.55

Polar Surface Area

111.394

Acid Dissociation Constant (pKa)

11.39

Base Dissociation Constant (pKb)

-0.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.60

References: we are preparing a list of scientific research reports with A0070201 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070201?
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What is the minimum amount of A0070201 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070201
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070201
  • 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 A0070201 available by request