3852-0068 Screening compound: 3-methyl-1-(4-nitrobenzoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol

3852-0068 Screening compound: 3-methyl-1-(4-nitrobenzoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
3852-0068 Screening compound: 3-methyl-1-(4-nitrobenzoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound 3852-0068
3-methyl-1-(4-nitrobenzoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol

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

3852-0068

Molecular Formula

C12H10F3N3O4 (C12 H10 F3 N3 O4)

Compound Name

3-methyl-1-(4-nitrobenzoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol

IUPAC name

3-methyl-1-(4-nitrobenzoyl)-5-(trifluoromethyl)-45-dihydro-1H-pyrazol-5-ol

SMILES

CC(CC1(C(F)(F)F)O)=NN1C(c(cc1)ccc1[N+]([O-])=O)=O

InChI

InChI=1S/C12H10F3N3O4/c1-7-6-11(20,12(13,14)15)17(16-7)10(19)8-2-4-9(5-3-8)18(21)22/h2-5,20H,6H2,1H3/t11-/m0/s1

InChI Key

PHXIYXXOGCLJBZ-NSHDSACASA-N

MDL Number (MFCD)

MFCD00510791

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

317.22

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.034

Distribution Coefficient, logD

2.034

Water Solubility, LogSw

-2.33

Polar Surface Area

76.344

Acid Dissociation Constant (pKa)

11.59

Base Dissociation Constant (pKb)

1.12

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

3852-0068 in Drug Discovery

Included in Screening Libraries

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3852-0068 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3852-0068?
Check Price and Availability of 3852-0068, 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 3852-0068 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3852-0068
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3852-0068
  • 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 3852-0068 available by request