C301-4118 Screening compound: 1-(adamantan-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-nitro-1H-pyrazole-3-carboxamide

C301-4118 Screening compound: 1-(adamantan-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-nitro-1H-pyrazole-3-carboxamide
C301-4118 Screening compound: 1-(adamantan-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-nitro-1H-pyrazole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C301-4118
1-(adamantan-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-nitro-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

C301-4118

Molecular Formula

C22H25ClN4O5 (C22 H25 ClN4 O5)

Compound Name

1-(adamantan-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-nitro-1H-pyrazole-3-carboxamide

IUPAC name

1-(adamantan-1-yl)-N-(4-chloro-25-dimethoxyphenyl)-4-nitro-1H-pyrazole-3-carboxamide

SMILES

COc(c(NC(c1nn(C2(CC(C3)C4)CC4CC3C2)cc1[N+]([O-])=O)=O)c1)cc(Cl)c1OC

InChI

InChI=1S/C22H25ClN4O5/c1-31-18-7-16(19(32-2)6-15(18)23)24-21(28)20-17(27(29)30)11-26(25-20)22-8-12-3-13(9-22)5-14(4-12)10-22/h6-7,11-14H,3-5,8-10H2,1-2H3,(H,24,28)

InChI Key

KWHUOAFNPXJDIS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14743440

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.92

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.857

Distribution Coefficient, logD

2.802

Water Solubility, LogSw

-5.05

Polar Surface Area

85.569

Acid Dissociation Constant (pKa)

5.35

Base Dissociation Constant (pKb)

-0.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

54.50

C301-4118 in Drug Discovery

Included in Screening Libraries

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

Regenerative Medicine Focused Library (23016 compounds)

New Agro Library (44492 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Agro:
  • Agro
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with C301-4118 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C301-4118?
Check Price and Availability of C301-4118, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C301-4118 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C301-4118
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C301-4118
  • 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 C301-4118 available by request