2799-0046 Screening compound: 4-[3-(4-bromophenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid

2799-0046 Screening compound: 4-[3-(4-bromophenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid
2799-0046 Screening compound: 4-[3-(4-bromophenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 2799-0046
4-[3-(4-bromophenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic 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

2799-0046

Molecular Formula

C19H16BrN3O5 (C19 H16 BrN3 O5)

Compound Name

4-[3-(4-bromophenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid

IUPAC name

4-[3-(4-bromophenyl)-5-(3-nitrophenyl)-45-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid

SMILES

[O-][N+](c1cccc(C(C2)N(C(CCC(O)=O)=O)N=C2c(cc2)ccc2Br)c1)=O

InChI

InChI=1S/C19H16BrN3O5/c20-14-6-4-12(5-7-14)16-11-17(13-2-1-3-15(10-13)23(27)28)22(21-16)18(24)8-9-19(25)26/h1-7,10,17H,8-9,11H2,(H,25,26)/t17-/m1/s1

InChI Key

AKPGLTWJADVPKE-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD02046138

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.26

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.688

Distribution Coefficient, logD

0.739

Water Solubility, LogSw

-4.11

Polar Surface Area

88.624

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

-0.84

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.10

References: we are preparing a list of scientific research reports with 2799-0046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2799-0046?
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What is the minimum amount of 2799-0046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2799-0046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2799-0046
  • 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 2799-0046 available by request