1313-0130 Screening compound: 5-METHYL-2-PHENYL-4-((E)-2-{4-[(TRIFLUOROMETHYL)SULFANYL]PHENYL}HYDRAZONO)-2,4-DIHYDRO-3H-PYRAZOL-3-ONE

1313-0130 Screening compound: 5-METHYL-2-PHENYL-4-((E)-2-{4-[(TRIFLUOROMETHYL)SULFANYL]PHENYL}HYDRAZONO)-2,4-DIHYDRO-3H-PYRAZOL-3-ONE
1313-0130 Screening compound: 5-METHYL-2-PHENYL-4-((E)-2-{4-[(TRIFLUOROMETHYL)SULFANYL]PHENYL}HYDRAZONO)-2,4-DIHYDRO-3H-PYRAZOL-3-ONE alternative view

Chemical Structure Depiction of ChemDiv screening compound 1313-0130
5-METHYL-2-PHENYL-4-((E)-2-{4-[(TRIFLUOROMETHYL)SULFANYL]PHENYL}HYDRAZONO)-2,4-DIHYDRO-3H-PYRAZOL-3-ONE

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

1313-0130

Molecular Formula

C17H13F3N4OS (C17 H13 F3 N4 OS)

Compound Name

5-METHYL-2-PHENYL-4-((E)-2-{4-[(TRIFLUOROMETHYL)SULFANYL]PHENYL}HYDRAZONO)-2,4-DIHYDRO-3H-PYRAZOL-3-ONE

IUPAC name

n/a

SMILES

CC(/C(/C1=O)=N\Nc(cc2)ccc2SC(F)(F)F)=NN1c1ccccc1

InChI

InChI=1S/C17H13F3N4OS/c1-11-15(16(25)24(23-11)13-5-3-2-4-6-13)22-21-12-7-9-14(10-8-12)26-17(18,19)20/h2-10,21H,1H3

InChI Key

IKGJSABZHRYXAD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00706219

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.38

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.198

Distribution Coefficient, logD

5.198

Water Solubility, LogSw

-5.11

Polar Surface Area

45.562

Acid Dissociation Constant (pKa)

12.71

Base Dissociation Constant (pKb)

-6.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

1313-0130 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 1313-0130 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1313-0130?
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What is the minimum amount of 1313-0130 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1313-0130
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1313-0130
  • 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 1313-0130 available by request