Y502-5461 Screening compound: [3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl]{1-[(2-nitrophenoxy)methyl]-1H-pyrazol-3-yl}methanone

Y502-5461 Screening compound: [3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl]{1-[(2-nitrophenoxy)methyl]-1H-pyrazol-3-yl}methanone
Y502-5461 Screening compound: [3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl]{1-[(2-nitrophenoxy)methyl]-1H-pyrazol-3-yl}methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound Y502-5461
[3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl]{1-[(2-nitrophenoxy)methyl]-1H-pyrazol-3-yl}methanone

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

Y502-5461

Molecular Formula

C16H13F4N5O5 (C16 H13 F4 N5 O5)

Compound Name

[3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl]{1-[(2-nitrophenoxy)methyl]-1H-pyrazol-3-yl}methanone

IUPAC name

35-bis(difluoromethyl)-1-{1-[(2-nitrophenoxy)methyl]-1H-pyrazole-3-carbonyl}-45-dihydro-1H-pyrazol-5-ol

SMILES

[O-][N+](c(cccc1)c1OCn(cc1)nc1C(N(C(C1)(C(F)F)O)N=C1C(F)F)=O)=O

InChI

InChI=1S/C16H13F4N5O5/c17-13(18)10-7-16(27,15(19)20)24(22-10)14(26)9-5-6-23(21-9)8-30-12-4-2-1-3-11(12)25(28)29/h1-6,13,15,27H,7-8H2/t16-/m0/s1

InChI Key

QFWZALJANXGKRD-INIZCTEOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.3

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.383

Distribution Coefficient, logD

1.383

Water Solubility, LogSw

-1.75

Polar Surface Area

99.320

Acid Dissociation Constant (pKa)

12.73

Base Dissociation Constant (pKb)

2.76

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.25

Y502-5461 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 Y502-5461 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y502-5461?
Check Price and Availability of Y502-5461, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of Y502-5461 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y502-5461
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y502-5461
  • 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 Y502-5461 available by request