5752-0134 Screening compound: 3-[(4Z)-4-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid

5752-0134 Screening compound: 3-[(4Z)-4-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid
5752-0134 Screening compound: 3-[(4Z)-4-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5752-0134
3-[(4Z)-4-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-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

5752-0134

Molecular Formula

C21H18N4O4 (C21 H18 N4 O4)

Compound Name

3-[(4Z)-4-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid

IUPAC name

3-[(4Z)-4-[(13-dimethyl-2-oxo-23-dihydro-1H-13-benzodiazol-5-yl)methylidene]-3-methyl-5-oxo-45-dihydro-1H-pyrazol-1-yl]benzoic acid

SMILES

CC(/C(/C1=O)=C/c(cc2)cc(N3C)c2N(C)C3=O)=NN1c1cc(C(O)=O)ccc1

InChI

InChI=1S/C21H18N4O4/c1-12-16(9-13-7-8-17-18(10-13)24(3)21(29)23(17)2)19(26)25(22-12)15-6-4-5-14(11-15)20(27)28/h4-11H,1-3H3,(H,27,28)

InChI Key

GPKDRCXJYYHHRD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03721813

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.4

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.905

Distribution Coefficient, logD

0.019

Water Solubility, LogSw

-3.16

Polar Surface Area

71.680

Acid Dissociation Constant (pKa)

4.51

Base Dissociation Constant (pKb)

-8.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

5752-0134 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 5752-0134 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5752-0134?
Check Price and Availability of 5752-0134, 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 5752-0134 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5752-0134
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5752-0134
  • 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 5752-0134 available by request