Y044-3158 Screening compound: 1-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-5-(4-methoxyphenyl)-N~3~-(4-pyridylmethyl)-1H-pyrazole-3-carboxamide

Y044-3158 Screening compound: 1-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-5-(4-methoxyphenyl)-N~3~-(4-pyridylmethyl)-1H-pyrazole-3-carboxamide
Y044-3158 Screening compound: 1-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-5-(4-methoxyphenyl)-N~3~-(4-pyridylmethyl)-1H-pyrazole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y044-3158
1-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-5-(4-methoxyphenyl)-N~3~-(4-pyridylmethyl)-1H-pyrazole-3-carboxamide

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

Y044-3158

Molecular Formula

C21H22N4O4S (C21 H22 N4 O4 S)

Compound Name

1-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-5-(4-methoxyphenyl)-N~3~-(4-pyridylmethyl)-1H-pyrazole-3-carboxamide

IUPAC name

1-(11-dioxo-1lambda6-thiolan-3-yl)-5-(4-methoxyphenyl)-N-[(pyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide

SMILES

COc(cc1)ccc1-c1cc(C(NCc2ccncc2)=O)nn1C(CC1)CS1(=O)=O

InChI

InChI=1S/C21H22N4O4S/c1-29-18-4-2-16(3-5-18)20-12-19(21(26)23-13-15-6-9-22-10-7-15)24-25(20)17-8-11-30(27,28)14-17/h2-7,9-10,12,17H,8,11,13-14H2,1H3,(H,23,26)/t17-/m1/s1

InChI Key

NSENBAJYJZSTQM-QGZVFWFLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.133

Distribution Coefficient, logD

1.130

Water Solubility, LogSw

-2.06

Polar Surface Area

82.717

Acid Dissociation Constant (pKa)

13.52

Base Dissociation Constant (pKb)

5.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.57

Y044-3158 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 Y044-3158 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y044-3158?
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What is the minimum amount of Y044-3158 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y044-3158
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y044-3158
  • 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 Y044-3158 available by request