8017-1621 Screening compound: 5-(2-chloro-5-nitroanilino)-4-{(E)-1-[4-(dimethylamino)phenyl]methylidene}-2-(2,4,6-trichlorophenyl)-2,4-dihydro-3H-pyrazol-3-one

8017-1621 Screening compound: 5-(2-chloro-5-nitroanilino)-4-{(E)-1-[4-(dimethylamino)phenyl]methylidene}-2-(2,4,6-trichlorophenyl)-2,4-dihydro-3H-pyrazol-3-one
8017-1621 Screening compound: 5-(2-chloro-5-nitroanilino)-4-{(E)-1-[4-(dimethylamino)phenyl]methylidene}-2-(2,4,6-trichlorophenyl)-2,4-dihydro-3H-pyrazol-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-1621
5-(2-chloro-5-nitroanilino)-4-{(E)-1-[4-(dimethylamino)phenyl]methylidene}-2-(2,4,6-trichlorophenyl)-2,4-dihydro-3H-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

8017-1621

Molecular Formula

C24H17Cl4N5O3 (C24 H17 Cl4 N5 O3)

Compound Name

5-(2-chloro-5-nitroanilino)-4-{(E)-1-[4-(dimethylamino)phenyl]methylidene}-2-(2,4,6-trichlorophenyl)-2,4-dihydro-3H-pyrazol-3-one

IUPAC name

(4E)-3-[(2-chloro-5-nitrophenyl)amino]-4-{[4-(dimethylamino)phenyl]methylidene}-1-(246-trichlorophenyl)-45-dihydro-1H-pyrazol-5-one

SMILES

CN(C)c1ccc(/C=C(\C(Nc(cc(cc2)[N+]([O-])=O)c2Cl)=NN2c(c(Cl)cc(Cl)c3)c3Cl)/C2=O)cc1

InChI

InChI=1S/C24H17Cl4N5O3/c1-31(2)15-5-3-13(4-6-15)9-17-23(29-21-12-16(33(35)36)7-8-18(21)26)30-32(24(17)34)22-19(27)10-14(25)11-20(22)28/h3-12H,1-2H3,(H,29,30)

InChI Key

FTFCLHULLSRDTQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06014566

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

565.24

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

7.038

Distribution Coefficient, logD

3.987

Water Solubility, LogSw

-6.68

Polar Surface Area

71.785

Acid Dissociation Constant (pKa)

4.35

Base Dissociation Constant (pKb)

3.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.33

8017-1621 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8017-1621 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-1621?
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What is the minimum amount of 8017-1621 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-1621
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-1621
  • 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 8017-1621 available by request