D644-0033 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-hydroxy-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]propan-1-one

D644-0033 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-hydroxy-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]propan-1-one
D644-0033 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-hydroxy-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D644-0033
3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-hydroxy-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]propan-1-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

D644-0033

Molecular Formula

C16H21F3N4O2 (C16 H21 F3 N4 O2)

Compound Name

3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-hydroxy-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]propan-1-one

IUPAC name

3-(35-dimethyl-1H-pyrazol-1-yl)-1-[3-hydroxy-3-(trifluoromethyl)-33a4567-hexahydro-2H-indazol-2-yl]propan-1-one

SMILES

Cc1cc(C)nn1CCC(N1N=C(CCCC2)C2C1(C(F)(F)F)O)=O

InChI

InChI=1S/C16H21F3N4O2/c1-10-9-11(2)22(20-10)8-7-14(24)23-15(25,16(17,18)19)12-5-3-4-6-13(12)21-23/h9,12,25H,3-8H2,1-2H3

InChI Key

AQMLAMLEWFLTQP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27595224

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

358.36

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.643

Distribution Coefficient, logD

1.643

Water Solubility, LogSw

-1.57

Polar Surface Area

56.379

Acid Dissociation Constant (pKa)

12.26

Base Dissociation Constant (pKb)

3.65

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

68.80

D644-0033 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with D644-0033 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D644-0033?
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What is the minimum amount of D644-0033 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D644-0033
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D644-0033
  • 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 D644-0033 available by request