C163-0059 Screening compound: 4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

C163-0059 Screening compound: 4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
C163-0059 Screening compound: 4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C163-0059
4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

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

C163-0059

Molecular Formula

C18H20ClN5O3S (C18 H20 ClN5 O3 S)

Compound Name

4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

IUPAC name

4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3-cyano-6-methyl-4567-tetrahydro-1-benzothiophen-2-yl)butanamide

SMILES

CC(CC1)Cc2c1c(C#N)c(NC(CCCn(c(C)c1Cl)nc1[N+]([O-])=O)=O)s2

InChI

InChI=1S/C18H20ClN5O3S/c1-10-5-6-12-13(9-20)18(28-14(12)8-10)21-15(25)4-3-7-23-11(2)16(19)17(22-23)24(26)27/h10H,3-8H2,1-2H3,(H,21,25)/t10-/m1/s1

InChI Key

MDQYZZXBIIQORP-SNVBAGLBSA-N

MDL Number (MFCD)

MFCD05027000

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.91

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.952

Distribution Coefficient, logD

1.178

Water Solubility, LogSw

-4.25

Polar Surface Area

87.157

Acid Dissociation Constant (pKa)

5.63

Base Dissociation Constant (pKb)

-1.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

References: we are preparing a list of scientific research reports with C163-0059 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C163-0059?
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What is the minimum amount of C163-0059 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C163-0059
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C163-0059
  • 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 C163-0059 available by request