C100-0637 Screening compound: 1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 4-methyl-3-nitrobenzoate

C100-0637 Screening compound: 1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 4-methyl-3-nitrobenzoate
C100-0637 Screening compound: 1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 4-methyl-3-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C100-0637
1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 4-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

C100-0637

Molecular Formula

C22H22N4O6S (C22 H22 N4 O6 S)

Compound Name

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

IUPAC name

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

SMILES

CC(C)(C)n1nc(C)c(Sc(cccc2)c2[N+]([O-])=O)c1OC(c1cc([N+]([O-])=O)c(C)cc1)=O

InChI

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

InChI Key

RGMUIBOLMHMFJR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04456816

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

4.847

Distribution Coefficient, logD

4.847

Water Solubility, LogSw

-4.73

Polar Surface Area

101.407

Acid Dissociation Constant (pKa)

28.07

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 C100-0637 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C100-0637?
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What is the minimum amount of C100-0637 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C100-0637
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C100-0637
  • 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 C100-0637 available by request