5516-0764 Screening compound: 4-[(5-hydroxy-3-methyl-1H-pyrazol-4-yl)(5-nitrothiophen-2-yl)methyl]-3-methyl-1H-pyrazol-5-ol

5516-0764 Screening compound: 4-[(5-hydroxy-3-methyl-1H-pyrazol-4-yl)(5-nitrothiophen-2-yl)methyl]-3-methyl-1H-pyrazol-5-ol
5516-0764 Screening compound: 4-[(5-hydroxy-3-methyl-1H-pyrazol-4-yl)(5-nitrothiophen-2-yl)methyl]-3-methyl-1H-pyrazol-5-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound 5516-0764
4-[(5-hydroxy-3-methyl-1H-pyrazol-4-yl)(5-nitrothiophen-2-yl)methyl]-3-methyl-1H-pyrazol-5-ol

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

5516-0764

Molecular Formula

C13H13N5O4S (C13 H13 N5 O4 S)

Compound Name

4-[(5-hydroxy-3-methyl-1H-pyrazol-4-yl)(5-nitrothiophen-2-yl)methyl]-3-methyl-1H-pyrazol-5-ol

IUPAC name

4-[(5-hydroxy-3-methyl-1H-pyrazol-4-yl)(5-nitrothiophen-2-yl)methyl]-3-methyl-1H-pyrazol-5-ol

SMILES

Cc1n[nH]c(O)c1C(c1ccc([N+]([O-])=O)s1)c(c(C)n[nH]1)c1O

InChI

InChI=1S/C13H13N5O4S/c1-5-9(12(19)16-14-5)11(10-6(2)15-17-13(10)20)7-3-4-8(23-7)18(21)22/h3-4,11H,1-2H3,(H2,14,16,19)(H2,15,17,20)

InChI Key

SGGUFQYEMHJHMX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03272429

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

335.34

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.352

Distribution Coefficient, logD

1.116

Water Solubility, LogSw

-2.12

Polar Surface Area

115.044

Acid Dissociation Constant (pKa)

7.54

Base Dissociation Constant (pKb)

3.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

5516-0764 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 5516-0764 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5516-0764?
Check Price and Availability of 5516-0764, 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 5516-0764 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5516-0764
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5516-0764
  • 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 5516-0764 available by request