1825-0566 Screening compound: ethyl (2E)-3-[5-(2-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]but-2-enoate

1825-0566 Screening compound: ethyl (2E)-3-[5-(2-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]but-2-enoate
1825-0566 Screening compound: ethyl (2E)-3-[5-(2-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]but-2-enoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1825-0566
ethyl (2E)-3-[5-(2-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]but-2-enoate

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

1825-0566

Molecular Formula

C21H21N3O4 (C21 H21 N3 O4)

Compound Name

ethyl (2E)-3-[5-(2-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]but-2-enoate

IUPAC name

ethyl (2E)-3-[5-(2-nitrophenyl)-3-phenyl-45-dihydro-1H-pyrazol-1-yl]but-2-enoate

SMILES

CCOC(/C=C(\C)/N(C(C1)c(cccc2)c2[N+]([O-])=O)N=C1c1ccccc1)=O

InChI

InChI=1S/C21H21N3O4/c1-3-28-21(25)13-15(2)23-20(17-11-7-8-12-19(17)24(26)27)14-18(22-23)16-9-5-4-6-10-16/h4-13,20H,3,14H2,1-2H3/t20-/m0/s1

InChI Key

QVKCNXXBVTZUHG-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD01050831

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

379.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.778

Distribution Coefficient, logD

4.777

Water Solubility, LogSw

-4.55

Polar Surface Area

66.686

Acid Dissociation Constant (pKa)

20.15

Base Dissociation Constant (pKb)

4.70

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

1825-0566 in Drug Discovery

Included in Screening Libraries

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

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1825-0566 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1825-0566?
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What is the minimum amount of 1825-0566 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1825-0566
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1825-0566
  • 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 1825-0566 available by request