8016-1839 Screening compound: 4-{5-[4-(tert-butyl)phenyl]-1H-pyrazol-3-yl}-N~1~-(3-chlorophenyl)tetrahydro-1(2H)-pyridinecarboxamide

8016-1839 Screening compound: 4-{5-[4-(tert-butyl)phenyl]-1H-pyrazol-3-yl}-N~1~-(3-chlorophenyl)tetrahydro-1(2H)-pyridinecarboxamide
8016-1839 Screening compound: 4-{5-[4-(tert-butyl)phenyl]-1H-pyrazol-3-yl}-N~1~-(3-chlorophenyl)tetrahydro-1(2H)-pyridinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-1839
4-{5-[4-(tert-butyl)phenyl]-1H-pyrazol-3-yl}-N~1~-(3-chlorophenyl)tetrahydro-1(2H)-pyridinecarboxamide

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

8016-1839

Molecular Formula

C25H29ClN4O (C25 H29 ClN4 O)

Compound Name

4-{5-[4-(tert-butyl)phenyl]-1H-pyrazol-3-yl}-N~1~-(3-chlorophenyl)tetrahydro-1(2H)-pyridinecarboxamide

IUPAC name

4-[5-(4-tert-butylphenyl)-1H-pyrazol-3-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide

SMILES

CC(C)(C)c(cc1)ccc1-c1cc(C(CC2)CCN2C(Nc2cccc(Cl)c2)=O)n[nH]1

InChI

InChI=1S/C25H29ClN4O/c1-25(2,3)19-9-7-17(8-10-19)22-16-23(29-28-22)18-11-13-30(14-12-18)24(31)27-21-6-4-5-20(26)15-21/h4-10,15-16,18H,11-14H2,1-3H3,(H,27,31)(H,28,29)

InChI Key

HESDIBVLMXPRRA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05854532

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.98

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.822

Distribution Coefficient, logD

6.822

Water Solubility, LogSw

-6.35

Polar Surface Area

47.926

Acid Dissociation Constant (pKa)

12.15

Base Dissociation Constant (pKb)

3.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.00

8016-1839 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8016-1839 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8016-1839 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-1839
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-1839
  • 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 8016-1839 available by request