C796-1171 Screening compound: 4-{1-[(4-fluorophenyl)methyl]-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl}morpholine

C796-1171 Screening compound: 4-{1-[(4-fluorophenyl)methyl]-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl}morpholine
C796-1171 Screening compound: 4-{1-[(4-fluorophenyl)methyl]-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl}morpholine alternative view

Chemical Structure Depiction of ChemDiv screening compound C796-1171
4-{1-[(4-fluorophenyl)methyl]-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl}morpholine

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

C796-1171

Molecular Formula

C19H18FN3O2S (C19 H18 FN3 O2 S)

Compound Name

4-{1-[(4-fluorophenyl)methyl]-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl}morpholine

IUPAC name

4-{1-[(4-fluorophenyl)methyl]-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl}morpholine

SMILES

O=C(c1cc(-c2cccs2)nn1Cc(cc1)ccc1F)N1CCOCC1

InChI

InChI=1S/C19H18FN3O2S/c20-15-5-3-14(4-6-15)13-23-17(19(24)22-7-9-25-10-8-22)12-16(21-23)18-2-1-11-26-18/h1-6,11-12H,7-10,13H2

InChI Key

SJSRKDOMEMKIHW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14797743

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

371.44

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.890

Distribution Coefficient, logD

2.890

Water Solubility, LogSw

-3.12

Polar Surface Area

38.500

Acid Dissociation Constant (pKa)

27.81

Base Dissociation Constant (pKb)

-0.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.32

C796-1171 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 C796-1171 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C796-1171?
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What is the minimum amount of C796-1171 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C796-1171
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C796-1171
  • 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 C796-1171 available by request