3852-0218 Screening compound: ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-nitrobenzoyl)-4,5-dihydro-1H-pyrazole-3-carboxylate

3852-0218 Screening compound: ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-nitrobenzoyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
3852-0218 Screening compound: ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-nitrobenzoyl)-4,5-dihydro-1H-pyrazole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3852-0218
ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-nitrobenzoyl)-4,5-dihydro-1H-pyrazole-3-carboxylate

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

3852-0218

Molecular Formula

C19H16ClN3O6 (C19 H16 ClN3 O6)

Compound Name

ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-nitrobenzoyl)-4,5-dihydro-1H-pyrazole-3-carboxylate

IUPAC name

ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-nitrobenzoyl)-45-dihydro-1H-pyrazole-3-carboxylate

SMILES

CCOC(C(CC1(c(cc2)ccc2Cl)O)=NN1C(c(cc1)ccc1[N+]([O-])=O)=O)=O

InChI

InChI=1S/C19H16ClN3O6/c1-2-29-18(25)16-11-19(26,13-5-7-14(20)8-6-13)22(21-16)17(24)12-3-9-15(10-4-12)23(27)28/h3-10,26H,2,11H2,1H3/t19-/m0/s1

InChI Key

BXPLPMDYRAFEFN-IBGZPJMESA-N

MDL Number (MFCD)

MFCD14708759

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.81

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.437

Distribution Coefficient, logD

3.437

Water Solubility, LogSw

-3.90

Polar Surface Area

97.653

Acid Dissociation Constant (pKa)

14.23

Base Dissociation Constant (pKb)

-2.85

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.10

3852-0218 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3852-0218 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3852-0218?
Check Price and Availability of 3852-0218, 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 3852-0218 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3852-0218
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3852-0218
  • 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 3852-0218 available by request