2953-0033 Screening compound: 1,5-dimethyl-4-[(4-nitro-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

2953-0033 Screening compound: 1,5-dimethyl-4-[(4-nitro-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
2953-0033 Screening compound: 1,5-dimethyl-4-[(4-nitro-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 2953-0033
1,5-dimethyl-4-[(4-nitro-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

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

2953-0033

Molecular Formula

C18H16N4O4 (C18 H16 N4 O4)

Compound Name

1,5-dimethyl-4-[(4-nitro-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

IUPAC name

15-dimethyl-4-[(4-nitro-7-oxocyclohepta-135-trien-1-yl)amino]-2-phenyl-23-dihydro-1H-pyrazol-3-one

SMILES

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

InChI

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

InChI Key

WGGBTXHCNOOHBI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01857201

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

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.489

Distribution Coefficient, logD

0.194

Water Solubility, LogSw

-1.72

Polar Surface Area

77.910

Acid Dissociation Constant (pKa)

6.13

Base Dissociation Constant (pKb)

5.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

2953-0033 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-Inflammatory Library (24602 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 2953-0033 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 2953-0033 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2953-0033
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2953-0033
  • 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 2953-0033 available by request