8013-1064 Screening compound: 3-(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)propanenitrile

8013-1064 Screening compound: 3-(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)propanenitrile
8013-1064 Screening compound: 3-(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)propanenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-1064
3-(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)propanenitrile

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

8013-1064

Molecular Formula

C12H13N3 (C12 H13 N3)

Compound Name

3-(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)propanenitrile

IUPAC name

3-(3-phenyl-45-dihydro-1H-pyrazol-1-yl)propanenitrile

SMILES

N#CCCN(CC1)N=C1c1ccccc1

InChI

InChI=1S/C12H13N3/c13-8-4-9-15-10-7-12(14-15)11-5-2-1-3-6-11/h1-3,5-6H,4,7,9-10H2

InChI Key

ZFUQLMOFTYWBLJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02106701

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

199.26

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.044

Distribution Coefficient, logD

2.043

Water Solubility, LogSw

-1.65

Polar Surface Area

34.198

Acid Dissociation Constant (pKa)

21.19

Base Dissociation Constant (pKb)

5.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

8013-1064 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 8013-1064 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-1064?
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What is the minimum amount of 8013-1064 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-1064
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-1064
  • 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 8013-1064 available by request