1685-0037 Screening compound: 1,5-dimethyl-4-{[(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]amino}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

1685-0037 Screening compound: 1,5-dimethyl-4-{[(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]amino}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
1685-0037 Screening compound: 1,5-dimethyl-4-{[(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]amino}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 1685-0037
1,5-dimethyl-4-{[(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]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

1685-0037

Molecular Formula

C19H16N4O5 (C19 H16 N4 O5)

Compound Name

1,5-dimethyl-4-{[(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]amino}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

IUPAC name

15-dimethyl-4-{[(6-nitro-2H-13-benzodioxol-5-yl)methylidene]amino}-2-phenyl-23-dihydro-1H-pyrazol-3-one

SMILES

CC(N(C)N(C1=O)c2ccccc2)=C1N=Cc(cc1OCOc1c1)c1[N+]([O-])=O

InChI

InChI=1S/C19H16N4O5/c1-12-18(19(24)22(21(12)2)14-6-4-3-5-7-14)20-10-13-8-16-17(28-11-27-16)9-15(13)23(25)26/h3-10H,11H2,1-2H3

InChI Key

SOUJAWPDFKYACI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00850591

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.36

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.241

Distribution Coefficient, logD

2.241

Water Solubility, LogSw

-2.81

Polar Surface Area

78.943

Acid Dissociation Constant (pKa)

29.44

Base Dissociation Constant (pKb)

-1.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.80

1685-0037 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 1685-0037 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1685-0037?
Check Price and Availability of 1685-0037, 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 1685-0037 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1685-0037
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1685-0037
  • 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 1685-0037 available by request