3172-0794 Screening compound: 3-[(4Z)-4-{[5-(4-bromophenyl)furan-2-yl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid

3172-0794 Screening compound: 3-[(4Z)-4-{[5-(4-bromophenyl)furan-2-yl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid
3172-0794 Screening compound: 3-[(4Z)-4-{[5-(4-bromophenyl)furan-2-yl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3172-0794
3-[(4Z)-4-{[5-(4-bromophenyl)furan-2-yl]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

3172-0794

Molecular Formula

C22H15BrN2O4 (C22 H15 BrN2 O4)

Compound Name

3-[(4Z)-4-{[5-(4-bromophenyl)furan-2-yl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid

IUPAC name

3-[(4Z)-4-{[5-(4-bromophenyl)furan-2-yl]methylidene}-3-methyl-5-oxo-45-dihydro-1H-pyrazol-1-yl]benzoic acid

SMILES

CC(/C(/C1=O)=C/c2ccc(-c(cc3)ccc3Br)o2)=NN1c1cc(C(O)=O)ccc1

InChI

InChI=1S/C22H15BrN2O4/c1-13-19(12-18-9-10-20(29-18)14-5-7-16(23)8-6-14)21(26)25(24-13)17-4-2-3-15(11-17)22(27)28/h2-12H,1H3,(H,27,28)

InChI Key

JFPHNRQUQCPKSL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01648487

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.28

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.553

Distribution Coefficient, logD

2.667

Water Solubility, LogSw

-5.37

Polar Surface Area

61.565

Acid Dissociation Constant (pKa)

4.51

Base Dissociation Constant (pKb)

-8.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.50

3172-0794 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin

References: we are preparing a list of scientific research reports with 3172-0794 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3172-0794?
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What is the minimum amount of 3172-0794 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3172-0794
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3172-0794
  • 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 3172-0794 available by request