2222-0729 Screening compound: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-nitrobenzamide

2222-0729 Screening compound: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-nitrobenzamide
2222-0729 Screening compound: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 2222-0729
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-nitrobenzamide

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

2222-0729

Molecular Formula

C18H16N4O4 (C18 H16 N4 O4)

Compound Name

N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-nitrobenzamide

IUPAC name

N-(15-dimethyl-3-oxo-2-phenyl-23-dihydro-1H-pyrazol-4-yl)-3-nitrobenzamide

SMILES

CC(N(C)N(C1=O)c2ccccc2)=C1NC(c1cccc([N+]([O-])=O)c1)=O

InChI

InChI=1S/C18H16N4O4/c1-12-16(18(24)21(20(12)2)14-8-4-3-5-9-14)19-17(23)13-7-6-10-15(11-13)22(25)26/h3-11H,1-2H3,(H,19,23)

InChI Key

WRLBLWGLQQXHBP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00247360

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

352.35

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.543

Distribution Coefficient, logD

-0.123

Water Solubility, LogSw

-2.07

Polar Surface Area

77.092

Acid Dissociation Constant (pKa)

5.74

Base Dissociation Constant (pKb)

-1.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

2222-0729 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 2222-0729 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2222-0729?
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What is the minimum amount of 2222-0729 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2222-0729
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2222-0729
  • 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 2222-0729 available by request