6049-1113 Screening compound: 3-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

6049-1113 Screening compound: 3-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
6049-1113 Screening compound: 3-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 6049-1113
3-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic 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

6049-1113

Molecular Formula

C20H21N3O4 (C20 H21 N3 O4)

Compound Name

3-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

IUPAC name

3-[(15-dimethyl-3-oxo-2-phenyl-23-dihydro-1H-pyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

SMILES

CC(N(C)N(C1=O)c2ccccc2)=C1NC(C(C1C=CC2C1)C2C(O)=O)=O

InChI

InChI=1S/C20H21N3O4/c1-11-17(19(25)23(22(11)2)14-6-4-3-5-7-14)21-18(24)15-12-8-9-13(10-12)16(15)20(26)27/h3-9,12-13,15-16H,10H2,1-2H3,(H,21,24)(H,26,27)

InChI Key

AQNVIXFHOBUMTK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00785228

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

367.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.783

Distribution Coefficient, logD

-1.542

Water Solubility, LogSw

-1.51

Polar Surface Area

72.964

Acid Dissociation Constant (pKa)

5.08

Base Dissociation Constant (pKb)

1.57

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

35.00

6049-1113 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-Inflammatory Library (24602 compounds)

Antiviral Annotated Library (21441 compounds)

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

Antibacterial Compounds Library (13827 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Immune system
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 6049-1113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6049-1113?
Check Price and Availability of 6049-1113, 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 6049-1113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6049-1113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6049-1113
  • 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 6049-1113 available by request