V031-0453 Screening compound: {[5-(2,4-difluorophenoxy)-3-ethyl-1-phenyl-1H-pyrazol-4-yl]methyl}[2-hydroxy-3-(prop-2-yn-1-yloxy)propyl](2-methoxyethyl)amine

V031-0453 Screening compound: {[5-(2,4-difluorophenoxy)-3-ethyl-1-phenyl-1H-pyrazol-4-yl]methyl}[2-hydroxy-3-(prop-2-yn-1-yloxy)propyl](2-methoxyethyl)amine
V031-0453 Screening compound: {[5-(2,4-difluorophenoxy)-3-ethyl-1-phenyl-1H-pyrazol-4-yl]methyl}[2-hydroxy-3-(prop-2-yn-1-yloxy)propyl](2-methoxyethyl)amine alternative view

Chemical Structure Depiction of ChemDiv screening compound V031-0453
{[5-(2,4-difluorophenoxy)-3-ethyl-1-phenyl-1H-pyrazol-4-yl]methyl}[2-hydroxy-3-(prop-2-yn-1-yloxy)propyl](2-methoxyethyl)amine

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

V031-0453

Molecular Formula

C27H31F2N3O4 (C27 H31 F2 N3 O4)

Compound Name

{[5-(2,4-difluorophenoxy)-3-ethyl-1-phenyl-1H-pyrazol-4-yl]methyl}[2-hydroxy-3-(prop-2-yn-1-yloxy)propyl](2-methoxyethyl)amine

IUPAC name

{[5-(24-difluorophenoxy)-3-ethyl-1-phenyl-1H-pyrazol-4-yl]methyl}[2-hydroxy-3-(prop-2-yn-1-yloxy)propyl](2-methoxyethyl)amine

SMILES

CCc(c(CN(CCOC)CC(COCC#C)O)c1Oc(ccc(F)c2)c2F)nn1-c1ccccc1

InChI

InChI=1S/C27H31F2N3O4/c1-4-14-35-19-22(33)17-31(13-15-34-3)18-23-25(5-2)30-32(21-9-7-6-8-10-21)27(23)36-26-12-11-20(28)16-24(26)29/h1,6-12,16,22,33H,5,13-15,17-19H2,2-3H3/t22-/m0/s1

InChI Key

BSQSXHIPFXZPHH-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD19881110

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

499.56

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

15.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.956

Distribution Coefficient, logD

3.515

Water Solubility, LogSw

-4.11

Polar Surface Area

58.972

Acid Dissociation Constant (pKa)

14.70

Base Dissociation Constant (pKb)

7.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.00

V031-0453 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with V031-0453 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V031-0453?
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What is the minimum amount of V031-0453 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V031-0453
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V031-0453
  • 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 V031-0453 available by request