C100-0636 Screening compound: 1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 2-methyl-3-nitrobenzoate

C100-0636 Screening compound: 1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 2-methyl-3-nitrobenzoate
C100-0636 Screening compound: 1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 2-methyl-3-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C100-0636
1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 2-methyl-3-nitrobenzoate

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

C100-0636

Molecular Formula

C22H22N4O6S (C22 H22 N4 O6 S)

Compound Name

1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 2-methyl-3-nitrobenzoate

IUPAC name

1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 2-methyl-3-nitrobenzoate

SMILES

CC(C)(C)n1nc(C)c(Sc(cccc2)c2[N+]([O-])=O)c1OC(c1c(C)c([N+]([O-])=O)ccc1)=O

InChI

InChI=1S/C22H22N4O6S/c1-13-15(9-8-11-16(13)25(28)29)21(27)32-20-19(14(2)23-24(20)22(3,4)5)33-18-12-7-6-10-17(18)26(30)31/h6-12H,1-5H3

InChI Key

SWICHGGJYYQZTI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04456815

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.51

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.039

Distribution Coefficient, logD

5.039

Water Solubility, LogSw

-4.80

Polar Surface Area

101.407

Acid Dissociation Constant (pKa)

26.53

Base Dissociation Constant (pKb)

-0.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

References: we are preparing a list of scientific research reports with C100-0636 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C100-0636?
Check Price and Availability of C100-0636, 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 C100-0636 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C100-0636
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C100-0636
  • 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 C100-0636 available by request