C100-0116 Screening compound: 3-methyl-4-[(2-nitrophenyl)sulfanyl]-1-phenyl-1H-pyrazol-5-yl pentanoate

C100-0116 Screening compound: 3-methyl-4-[(2-nitrophenyl)sulfanyl]-1-phenyl-1H-pyrazol-5-yl pentanoate
C100-0116 Screening compound: 3-methyl-4-[(2-nitrophenyl)sulfanyl]-1-phenyl-1H-pyrazol-5-yl pentanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C100-0116
3-methyl-4-[(2-nitrophenyl)sulfanyl]-1-phenyl-1H-pyrazol-5-yl pentanoate

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

C100-0116

Molecular Formula

C21H21N3O4S (C21 H21 N3 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CCCCC(Oc(n(-c1ccccc1)nc1C)c1Sc(cccc1)c1[N+]([O-])=O)=O

InChI

InChI=1S/C21H21N3O4S/c1-3-4-14-19(25)28-21-20(29-18-13-9-8-12-17(18)24(26)27)15(2)22-23(21)16-10-6-5-7-11-16/h5-13H,3-4,14H2,1-2H3

InChI Key

KVFIAQBDHSQGRY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04456700

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.942

Distribution Coefficient, logD

4.942

Water Solubility, LogSw

-4.66

Polar Surface Area

67.036

Acid Dissociation Constant (pKa)

22.09

Base Dissociation Constant (pKb)

-1.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

C100-0116 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 C100-0116 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C100-0116?
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What is the minimum amount of C100-0116 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C100-0116
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C100-0116
  • 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 C100-0116 available by request