3271-0202 Screening compound: methyl 4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate

3271-0202 Screening compound: methyl 4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate
3271-0202 Screening compound: methyl 4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3271-0202
methyl 4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]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

3271-0202

Molecular Formula

C14H10F3N3O4 (C14 H10 F3 N3 O4)

Compound Name

methyl 4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate

IUPAC name

methyl 46-dioxo-5-[3-(trifluoromethyl)phenyl]-1H3aH4H5H6H6aH-pyrrolo[34-c]pyrazole-3-carboxylate

SMILES

COC(C(C1C(N2c3cccc(C(F)(F)F)c3)=O)=NNC1C2=O)=O

InChI

InChI=1S/C14H10F3N3O4/c1-24-13(23)10-8-9(18-19-10)12(22)20(11(8)21)7-4-2-3-6(5-7)14(15,16)17/h2-5,8-9,18H,1H3

InChI Key

NHDWNKCESAHHKM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01188393

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

341.25

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

1.062

Distribution Coefficient, logD

0.727

Water Solubility, LogSw

-2.02

Polar Surface Area

74.329

Acid Dissociation Constant (pKa)

7.33

Base Dissociation Constant (pKb)

-0.88

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

28.60

3271-0202 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3271-0202 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3271-0202?
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What is the minimum amount of 3271-0202 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3271-0202
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3271-0202
  • 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 3271-0202 available by request