3394-0335 Screening compound: 6-amino-3-(2H-1,3-benzodioxol-5-yl)-4-(3-ethoxy-4-hydroxyphenyl)-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile

3394-0335 Screening compound: 6-amino-3-(2H-1,3-benzodioxol-5-yl)-4-(3-ethoxy-4-hydroxyphenyl)-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
3394-0335 Screening compound: 6-amino-3-(2H-1,3-benzodioxol-5-yl)-4-(3-ethoxy-4-hydroxyphenyl)-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 3394-0335
6-amino-3-(2H-1,3-benzodioxol-5-yl)-4-(3-ethoxy-4-hydroxyphenyl)-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile

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

3394-0335

Molecular Formula

C22H18N4O5 (C22 H18 N4 O5)

Compound Name

6-amino-3-(2H-1,3-benzodioxol-5-yl)-4-(3-ethoxy-4-hydroxyphenyl)-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile

IUPAC name

6-amino-3-(2H-13-benzodioxol-5-yl)-4-(3-ethoxy-4-hydroxyphenyl)-1H4H-pyrano[23-c]pyrazole-5-carbonitrile

SMILES

CCOc(cc(C1C(C#N)=C(N)Oc2c1c(-c(cc1)cc3c1OCO3)n[nH]2)cc1)c1O

InChI

InChI=1S/C22H18N4O5/c1-2-28-16-7-11(3-5-14(16)27)18-13(9-23)21(24)31-22-19(18)20(25-26-22)12-4-6-15-17(8-12)30-10-29-15/h3-8,18,27H,2,10,24H2,1H3,(H,25,26)/t18-/m1/s1

InChI Key

WRUADZCKGKNEQG-GOSISDBHSA-N

MDL Number (MFCD)

MFCD01971843

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.700

Distribution Coefficient, logD

2.699

Water Solubility, LogSw

-2.91

Polar Surface Area

111.347

Acid Dissociation Constant (pKa)

10.04

Base Dissociation Constant (pKb)

-1.51

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

3394-0335 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3394-0335 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3394-0335?
Check Price and Availability of 3394-0335, 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 3394-0335 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3394-0335
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3394-0335
  • 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 3394-0335 available by request