8013-2533 Screening compound: N-[4-(cyanomethyl)phenyl]-1-methyl-1H-pyrazole-5-carboxamide

8013-2533 Screening compound: N-[4-(cyanomethyl)phenyl]-1-methyl-1H-pyrazole-5-carboxamide
8013-2533 Screening compound: N-[4-(cyanomethyl)phenyl]-1-methyl-1H-pyrazole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-2533
N-[4-(cyanomethyl)phenyl]-1-methyl-1H-pyrazole-5-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

8013-2533

Molecular Formula

C13H12N4O (C13 H12 N4 O)

Compound Name

N-[4-(cyanomethyl)phenyl]-1-methyl-1H-pyrazole-5-carboxamide

IUPAC name

N-[4-(cyanomethyl)phenyl]-1-methyl-1H-pyrazole-5-carboxamide

SMILES

Cn1nccc1C(Nc1ccc(CC#N)cc1)=O

InChI

InChI=1S/C13H12N4O/c1-17-12(7-9-15-17)13(18)16-11-4-2-10(3-5-11)6-8-14/h2-5,7,9H,6H2,1H3,(H,16,18)

InChI Key

NNAQCTFXKZJAKD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03763982

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

240.26

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.825

Distribution Coefficient, logD

0.825

Water Solubility, LogSw

-1.82

Polar Surface Area

54.472

Acid Dissociation Constant (pKa)

11.02

Base Dissociation Constant (pKb)

1.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.40

8013-2533 in Drug Discovery

Included in Screening Libraries

Fragments Library (11262 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments
Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 8013-2533 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-2533?
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What is the minimum amount of 8013-2533 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2533
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2533
  • 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 8013-2533 available by request