3046-8107 Screening compound: (4Z)-4-[(dimethylamino)methylidene]-1-(4-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-5-one

3046-8107 Screening compound: (4Z)-4-[(dimethylamino)methylidene]-1-(4-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-5-one
3046-8107 Screening compound: (4Z)-4-[(dimethylamino)methylidene]-1-(4-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3046-8107
(4Z)-4-[(dimethylamino)methylidene]-1-(4-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-5-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

3046-8107

Molecular Formula

C18H16N4O3 (C18 H16 N4 O3)

Compound Name

(4Z)-4-[(dimethylamino)methylidene]-1-(4-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-5-one

IUPAC name

(4Z)-4-[(dimethylamino)methylidene]-1-(4-nitrophenyl)-3-phenyl-45-dihydro-1H-pyrazol-5-one

SMILES

CN(C)/C=C(/C(c1ccccc1)=NN1c(cc2)ccc2[N+]([O-])=O)\C1=O

InChI

InChI=1S/C18H16N4O3/c1-20(2)12-16-17(13-6-4-3-5-7-13)19-21(18(16)23)14-8-10-15(11-9-14)22(24)25/h3-12H,1-2H3

InChI Key

JFMXGJMLYHUYNS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01827353

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

336.35

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.187

Distribution Coefficient, logD

2.187

Water Solubility, LogSw

-2.38

Polar Surface Area

64.293

Acid Dissociation Constant (pKa)

34.55

Base Dissociation Constant (pKb)

3.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.11

3046-8107 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3046-8107 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3046-8107?
Check Price and Availability of 3046-8107, 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 3046-8107 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3046-8107
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3046-8107
  • 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 3046-8107 available by request