0546-0087 Screening compound: (1Z)-bis({5-[(4-chlorophenyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl})diazen-1-ium-1-olate

0546-0087 Screening compound: (1Z)-bis({5-[(4-chlorophenyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl})diazen-1-ium-1-olate
0546-0087 Screening compound: (1Z)-bis({5-[(4-chlorophenyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl})diazen-1-ium-1-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0546-0087
(1Z)-bis({5-[(4-chlorophenyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl})diazen-1-ium-1-olate

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

0546-0087

Molecular Formula

C22H18Cl2N8O3 (C22 H18 Cl2 N8 O3)

Compound Name

(1Z)-bis({5-[(4-chlorophenyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl})diazen-1-ium-1-olate

IUPAC name

(1Z)-bis({5-[(4-chlorophenyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl})diazen-1-ium-1-olate

SMILES

Cn1ncc(/N=[N+](/c2c(C(Nc(cc3)ccc3Cl)=O)n(C)nc2)\[O-])c1C(Nc(cc1)ccc1Cl)=O

InChI

InChI=1S/C22H18Cl2N8O3/c1-30-19(21(33)27-15-7-3-13(23)4-8-15)17(11-25-30)29-32(35)18-12-26-31(2)20(18)22(34)28-16-9-5-14(24)6-10-16/h3-12H,1-2H3,(H,27,33)(H,28,34)

InChI Key

VDNZESPPIDEBRD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00319937

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

513.34

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.483

Distribution Coefficient, logD

3.248

Water Solubility, LogSw

-3.90

Polar Surface Area

102.567

Acid Dissociation Constant (pKa)

7.54

Base Dissociation Constant (pKb)

-1.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

0546-0087 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 0546-0087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0546-0087?
Check Price and Availability of 0546-0087, 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 0546-0087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0546-0087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0546-0087
  • 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 0546-0087 available by request