C116-0086 Screening compound: methyl 2-[2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamido]-1-oxo-1,2-dihydroisoquinoline-4-carboxylate

C116-0086 Screening compound: methyl 2-[2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamido]-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
C116-0086 Screening compound: methyl 2-[2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamido]-1-oxo-1,2-dihydroisoquinoline-4-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C116-0086
methyl 2-[2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamido]-1-oxo-1,2-dihydroisoquinoline-4-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

C116-0086

Molecular Formula

C17H14ClN5O6 (C17 H14 ClN5 O6)

Compound Name

methyl 2-[2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamido]-1-oxo-1,2-dihydroisoquinoline-4-carboxylate

IUPAC name

methyl 2-[2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamido]-1-oxo-12-dihydroisoquinoline-4-carboxylate

SMILES

Cc(n(CC(NN(C=C(C(OC)=O)c1c2cccc1)C2=O)=O)nc1[N+]([O-])=O)c1Cl

InChI

InChI=1S/C17H14ClN5O6/c1-9-14(18)15(23(27)28)20-21(9)8-13(24)19-22-7-12(17(26)29-2)10-5-3-4-6-11(10)16(22)25/h3-7H,8H2,1-2H3,(H,19,24)

InChI Key

AABWTUYIJAFSTA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14720599

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.78

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

0.542

Distribution Coefficient, logD

0.541

Water Solubility, LogSw

-3.05

Polar Surface Area

110.313

Acid Dissociation Constant (pKa)

9.97

Base Dissociation Constant (pKb)

1.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

C116-0086 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 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 C116-0086 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C116-0086?
Check Price and Availability of C116-0086, 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 C116-0086 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C116-0086
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C116-0086
  • 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 C116-0086 available by request