C100-0546 Screening compound: 1-tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 4-methyl-3-nitrobenzoate

C100-0546 Screening compound: 1-tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 4-methyl-3-nitrobenzoate
C100-0546 Screening compound: 1-tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 4-methyl-3-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C100-0546
1-tert-butyl-3-methyl-4-(phenylsulfanyl)-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

C100-0546

Molecular Formula

C22H23N3O4S (C22 H23 N3 O4 S)

Compound Name

1-tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 4-methyl-3-nitrobenzoate

IUPAC name

1-tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 4-methyl-3-nitrobenzoate

SMILES

CC(C)(C)n1nc(C)c(Sc2ccccc2)c1OC(c1cc([N+]([O-])=O)c(C)cc1)=O

InChI

InChI=1S/C22H23N3O4S/c1-14-11-12-16(13-18(14)25(27)28)21(26)29-20-19(30-17-9-7-6-8-10-17)15(2)23-24(20)22(3,4)5/h6-13H,1-5H3

InChI Key

MFZQJVKURPKCFI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03996071

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.933

Distribution Coefficient, logD

4.933

Water Solubility, LogSw

-4.80

Polar Surface Area

68.326

Acid Dissociation Constant (pKa)

28.07

Base Dissociation Constant (pKb)

-0.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

C100-0546 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C100-0546 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C100-0546?
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What is the minimum amount of C100-0546 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C100-0546
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C100-0546
  • 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 C100-0546 available by request