G680-0417 Screening compound: 2-{[3,5-dimethyl-1-(2-nitrobenzoyl)-1H-pyrazol-4-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

G680-0417 Screening compound: 2-{[3,5-dimethyl-1-(2-nitrobenzoyl)-1H-pyrazol-4-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline
G680-0417 Screening compound: 2-{[3,5-dimethyl-1-(2-nitrobenzoyl)-1H-pyrazol-4-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound G680-0417
2-{[3,5-dimethyl-1-(2-nitrobenzoyl)-1H-pyrazol-4-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

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

G680-0417

Molecular Formula

C21H20N4O5S (C21 H20 N4 O5 S)

Compound Name

2-{[3,5-dimethyl-1-(2-nitrobenzoyl)-1H-pyrazol-4-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

IUPAC name

2-{[35-dimethyl-1-(2-nitrobenzoyl)-1H-pyrazol-4-yl]sulfonyl}-1234-tetrahydroisoquinoline

SMILES

Cc(n(C(c(cccc1)c1[N+]([O-])=O)=O)nc1C)c1S(N(CC1)Cc2c1cccc2)(=O)=O

InChI

InChI=1S/C21H20N4O5S/c1-14-20(31(29,30)23-12-11-16-7-3-4-8-17(16)13-23)15(2)24(22-14)21(26)18-9-5-6-10-19(18)25(27)28/h3-10H,11-13H2,1-2H3

InChI Key

IJJQBAMIQXJASA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09237163

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.48

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.131

Distribution Coefficient, logD

2.131

Water Solubility, LogSw

-2.88

Polar Surface Area

92.306

Acid Dissociation Constant (pKa)

25.79

Base Dissociation Constant (pKb)

-3.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

References: we are preparing a list of scientific research reports with G680-0417 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G680-0417?
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What is the minimum amount of G680-0417 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G680-0417
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G680-0417
  • 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 G680-0417 available by request