8018-7961 Screening compound: (3-methyl-4,5-dihydro-1H-pyrazol-1-yl)(2-thienyl)methyl cyanide

8018-7961 Screening compound: (3-methyl-4,5-dihydro-1H-pyrazol-1-yl)(2-thienyl)methyl cyanide
8018-7961 Screening compound: (3-methyl-4,5-dihydro-1H-pyrazol-1-yl)(2-thienyl)methyl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-7961
(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)(2-thienyl)methyl cyanide

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

8018-7961

Molecular Formula

C10H11N3S (C10 H11 N3 S)

Compound Name

(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)(2-thienyl)methyl cyanide

IUPAC name

2-(3-methyl-45-dihydro-1H-pyrazol-1-yl)-2-(thiophen-2-yl)acetonitrile

SMILES

CC(CC1)=NN1C(c1cccs1)C#N

InChI

InChI=1S/C10H11N3S/c1-8-4-5-13(12-8)9(7-11)10-3-2-6-14-10/h2-3,6,9H,4-5H2,1H3/t9-/m1/s1

InChI Key

FPQBPDWBRXBCTR-SECBINFHSA-N

MDL Number (MFCD)

MFCD08532356

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

205.28

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

1.860

Distribution Coefficient, logD

1.860

Water Solubility, LogSw

-1.73

Polar Surface Area

32.259

Acid Dissociation Constant (pKa)

18.95

Base Dissociation Constant (pKb)

3.88

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

8018-7961 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Fragments Library (11262 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments
Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with 8018-7961 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-7961?
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What is the minimum amount of 8018-7961 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-7961
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-7961
  • 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 8018-7961 available by request