3172-0001 Screening compound: 3-[(4Z)-4-{[3-bromo-4-(diethylamino)phenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid

3172-0001 Screening compound: 3-[(4Z)-4-{[3-bromo-4-(diethylamino)phenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid
3172-0001 Screening compound: 3-[(4Z)-4-{[3-bromo-4-(diethylamino)phenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3172-0001
3-[(4Z)-4-{[3-bromo-4-(diethylamino)phenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid

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

3172-0001

Molecular Formula

C22H22BrN3O3 (C22 H22 BrN3 O3)

Compound Name

3-[(4Z)-4-{[3-bromo-4-(diethylamino)phenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid

IUPAC name

3-[(4Z)-4-{[3-bromo-4-(diethylamino)phenyl]methylidene}-3-methyl-5-oxo-45-dihydro-1H-pyrazol-1-yl]benzoic acid

SMILES

CCN(CC)c(ccc(/C=C(/C(C)=NN1c2cc(C(O)=O)ccc2)\C1=O)c1)c1Br

InChI

InChI=1S/C22H22BrN3O3/c1-4-25(5-2)20-10-9-15(12-19(20)23)11-18-14(3)24-26(21(18)27)17-8-6-7-16(13-17)22(28)29/h6-13H,4-5H2,1-3H3,(H,28,29)

InChI Key

JHVPNKMMBYQJGA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01648507

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.34

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.678

Distribution Coefficient, logD

1.792

Water Solubility, LogSw

-4.38

Polar Surface Area

56.430

Acid Dissociation Constant (pKa)

4.51

Base Dissociation Constant (pKb)

6.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

References: we are preparing a list of scientific research reports with 3172-0001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3172-0001?
Check Price and Availability of 3172-0001, 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 3172-0001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3172-0001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3172-0001
  • 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 3172-0001 available by request