3849-0161 Screening compound: methyl 5-(2-chlorophenyl)-6a-methyl-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate

3849-0161 Screening compound: methyl 5-(2-chlorophenyl)-6a-methyl-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate
3849-0161 Screening compound: methyl 5-(2-chlorophenyl)-6a-methyl-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3849-0161
methyl 5-(2-chlorophenyl)-6a-methyl-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[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

3849-0161

Molecular Formula

C14H12ClN3O4 (C14 H12 ClN3 O4)

Compound Name

methyl 5-(2-chlorophenyl)-6a-methyl-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate

IUPAC name

methyl 5-(2-chlorophenyl)-6a-methyl-46-dioxo-1H3aH4H5H6H6aH-pyrrolo[34-c]pyrazole-3-carboxylate

SMILES

CC(C1C(N2c(cccc3)c3Cl)=O)(C2=O)NN=C1C(OC)=O

InChI

InChI=1S/C14H12ClN3O4/c1-14-9(10(16-17-14)12(20)22-2)11(19)18(13(14)21)8-6-4-3-5-7(8)15/h3-6,9,17H,1-2H3

InChI Key

RANOWIOEBUKFBJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02197679

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

321.72

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.419

Distribution Coefficient, logD

0.563

Water Solubility, LogSw

-2.36

Polar Surface Area

73.818

Acid Dissociation Constant (pKa)

6.61

Base Dissociation Constant (pKb)

-0.53

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

28.57

3849-0161 in Drug Discovery

Included in Screening Libraries

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 3849-0161 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3849-0161?
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What is the minimum amount of 3849-0161 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3849-0161
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3849-0161
  • 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 3849-0161 available by request