0833-0124 Screening compound: (7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3,3a,4,5,6,7-hexahydro-2H-indazole-2-carbothioamide

0833-0124 Screening compound: (7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3,3a,4,5,6,7-hexahydro-2H-indazole-2-carbothioamide
0833-0124 Screening compound: (7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3,3a,4,5,6,7-hexahydro-2H-indazole-2-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 0833-0124
(7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3,3a,4,5,6,7-hexahydro-2H-indazole-2-carbothioamide

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

0833-0124

Molecular Formula

C21H19N5O4S (C21 H19 N5 O4 S)

Compound Name

(7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3,3a,4,5,6,7-hexahydro-2H-indazole-2-carbothioamide

IUPAC name

(7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-33a4567-hexahydro-2H-indazole-2-carbothioamide

SMILES

NC(N(C(C1CCC2)c(cc3)ccc3[N+]([O-])=O)N=C1/C2=C/c(cc1)ccc1[N+]([O-])=O)=S

InChI

InChI=1S/C21H19N5O4S/c22-21(31)24-20(14-6-10-17(11-7-14)26(29)30)18-3-1-2-15(19(18)23-24)12-13-4-8-16(9-5-13)25(27)28/h4-12,18,20H,1-3H2,(H2,22,31)

InChI Key

MWRKTQNPVMHMCZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00726523

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.48

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.907

Distribution Coefficient, logD

4.907

Water Solubility, LogSw

-4.95

Polar Surface Area

95.897

Acid Dissociation Constant (pKa)

17.47

Base Dissociation Constant (pKb)

0.28

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

23.80

References: we are preparing a list of scientific research reports with 0833-0124 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0833-0124?
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What is the minimum amount of 0833-0124 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0833-0124
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0833-0124
  • 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 0833-0124 available by request