8010-9636 Screening compound: 3-tert-butyl-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carbaldehyde

8010-9636 Screening compound: 3-tert-butyl-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carbaldehyde
8010-9636 Screening compound: 3-tert-butyl-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carbaldehyde alternative view

Chemical Structure Depiction of ChemDiv screening compound 8010-9636
3-tert-butyl-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carbaldehyde

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

8010-9636

Molecular Formula

C9H13F3N2O2 (C9 H13 F3 N2 O2)

Compound Name

3-tert-butyl-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carbaldehyde

IUPAC name

3-tert-butyl-5-hydroxy-5-(trifluoromethyl)-45-dihydro-1H-pyrazole-1-carbaldehyde

SMILES

CC(C)(C)C(CC1(C(F)(F)F)O)=NN1C=O

InChI

InChI=1S/C9H13F3N2O2/c1-7(2,3)6-4-8(16,9(10,11)12)14(5-15)13-6/h5,16H,4H2,1-3H3/t8-/m0/s1

InChI Key

HEEFNVYWKGMWGW-QMMMGPOBSA-N

MDL Number (MFCD)

MFCD02647423

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

238.21

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.953

Distribution Coefficient, logD

1.951

Water Solubility, LogSw

-1.38

Polar Surface Area

45.941

Acid Dissociation Constant (pKa)

11.86

Base Dissociation Constant (pKb)

5.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

77.80

8010-9636 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8010-9636 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8010-9636?
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What is the minimum amount of 8010-9636 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8010-9636
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8010-9636
  • 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 8010-9636 available by request