SD31-0086 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N~1~-{2-[3-(1-pyrrolidinylcarbonyl)-6,7-dihydropyrano[4,3-c]pyrazol-1(4H)-yl]ethyl}propanamide

SD31-0086 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N~1~-{2-[3-(1-pyrrolidinylcarbonyl)-6,7-dihydropyrano[4,3-c]pyrazol-1(4H)-yl]ethyl}propanamide
SD31-0086 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N~1~-{2-[3-(1-pyrrolidinylcarbonyl)-6,7-dihydropyrano[4,3-c]pyrazol-1(4H)-yl]ethyl}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SD31-0086
3-(3,5-dimethyl-1H-pyrazol-1-yl)-N~1~-{2-[3-(1-pyrrolidinylcarbonyl)-6,7-dihydropyrano[4,3-c]pyrazol-1(4H)-yl]ethyl}propanamide

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

SD31-0086

Molecular Formula

C21H30N6O3 (C21 H30 N6 O3)

Compound Name

3-(3,5-dimethyl-1H-pyrazol-1-yl)-N~1~-{2-[3-(1-pyrrolidinylcarbonyl)-6,7-dihydropyrano[4,3-c]pyrazol-1(4H)-yl]ethyl}propanamide

IUPAC name

3-(35-dimethyl-1H-pyrazol-1-yl)-N-{2-[3-(pyrrolidine-1-carbonyl)-1H4H6H7H-pyrano[43-c]pyrazol-1-yl]ethyl}propanamide

SMILES

Cc1cc(C)nn1CCC(NCCn1nc(C(N2CCCC2)=O)c2c1CCOC2)=O

InChI

InChI=1S/C21H30N6O3/c1-15-13-16(2)26(23-15)10-5-19(28)22-7-11-27-18-6-12-30-14-17(18)20(24-27)21(29)25-8-3-4-9-25/h13H,3-12,14H2,1-2H3,(H,22,28)

InChI Key

WEINJWXYQRCPQU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32260343

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

-0.725

Distribution Coefficient, logD

-0.725

Water Solubility, LogSw

-1.10

Polar Surface Area

78.317

Acid Dissociation Constant (pKa)

14.38

Base Dissociation Constant (pKb)

3.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

61.90

SD31-0086 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 SD31-0086 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SD31-0086?
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What is the minimum amount of SD31-0086 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SD31-0086
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SD31-0086
  • 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 SD31-0086 available by request