C100-0094 Screening compound: 3-methyl-4-[(2-nitrophenyl)sulfanyl]-1-phenyl-1H-pyrazol-5-yl 2-(3,4-dimethoxyphenyl)acetate

C100-0094 Screening compound: 3-methyl-4-[(2-nitrophenyl)sulfanyl]-1-phenyl-1H-pyrazol-5-yl 2-(3,4-dimethoxyphenyl)acetate
C100-0094 Screening compound: 3-methyl-4-[(2-nitrophenyl)sulfanyl]-1-phenyl-1H-pyrazol-5-yl 2-(3,4-dimethoxyphenyl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound C100-0094
3-methyl-4-[(2-nitrophenyl)sulfanyl]-1-phenyl-1H-pyrazol-5-yl 2-(3,4-dimethoxyphenyl)acetate

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

C100-0094

Molecular Formula

C26H23N3O6S (C26 H23 N3 O6 S)

Compound Name

3-methyl-4-[(2-nitrophenyl)sulfanyl]-1-phenyl-1H-pyrazol-5-yl 2-(3,4-dimethoxyphenyl)acetate

IUPAC name

3-methyl-4-[(2-nitrophenyl)sulfanyl]-1-phenyl-1H-pyrazol-5-yl 2-(34-dimethoxyphenyl)acetate

SMILES

Cc(c(Sc(cccc1)c1[N+]([O-])=O)c1OC(Cc(cc2)cc(OC)c2OC)=O)nn1-c1ccccc1

InChI

InChI=1S/C26H23N3O6S/c1-17-25(36-23-12-8-7-11-20(23)29(31)32)26(28(27-17)19-9-5-4-6-10-19)35-24(30)16-18-13-14-21(33-2)22(15-18)34-3/h4-15H,16H2,1-3H3

InChI Key

XTMNWTLCYVECPZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04456692

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

505.55

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.718

Distribution Coefficient, logD

4.718

Water Solubility, LogSw

-4.67

Polar Surface Area

82.025

Acid Dissociation Constant (pKa)

16.13

Base Dissociation Constant (pKb)

-0.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.40

C100-0094 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 C100-0094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C100-0094?
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What is the minimum amount of C100-0094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C100-0094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C100-0094
  • 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 C100-0094 available by request