Y501-3004 Screening compound: N-[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]-N'-(2-hydroxy-4-nitrophenyl)thiourea

Y501-3004 Screening compound: N-[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]-N'-(2-hydroxy-4-nitrophenyl)thiourea
Y501-3004 Screening compound: N-[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]-N'-(2-hydroxy-4-nitrophenyl)thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound Y501-3004
N-[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]-N'-(2-hydroxy-4-nitrophenyl)thiourea

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

Y501-3004

Molecular Formula

C12H10BrN5O4S (C12 H10 BrN5 O4 S)

Compound Name

N-[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]-N'-(2-hydroxy-4-nitrophenyl)thiourea

IUPAC name

3-(4-bromo-1-methyl-1H-pyrazole-3-carbonyl)-1-(2-hydroxy-4-nitrophenyl)thiourea

SMILES

Cn1nc(C(NC(Nc(ccc([N+]([O-])=O)c2)c2O)=S)=O)c(Br)c1

InChI

InChI=1S/C12H10BrN5O4S/c1-17-5-7(13)10(16-17)11(20)15-12(23)14-8-3-2-6(18(21)22)4-9(8)19/h2-5,19H,1H3,(H2,14,15,20,23)

InChI Key

MBNRRVSEKPNACI-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.21

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.190

Distribution Coefficient, logD

2.051

Water Solubility, LogSw

-2.73

Polar Surface Area

97.827

Acid Dissociation Constant (pKa)

7.82

Base Dissociation Constant (pKb)

-2.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.33

Y501-3004 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 Y501-3004 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y501-3004?
Check Price and Availability of Y501-3004, 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 Y501-3004 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y501-3004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y501-3004
  • 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 Y501-3004 available by request