8017-5448 Screening compound: 1-ethyl-4-nitro-N-[(pyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide

8017-5448 Screening compound: 1-ethyl-4-nitro-N-[(pyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide
8017-5448 Screening compound: 1-ethyl-4-nitro-N-[(pyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-5448
1-ethyl-4-nitro-N-[(pyridin-3-yl)methyl]-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

8017-5448

Molecular Formula

C12H13N5O3 (C12 H13 N5 O3)

Compound Name

1-ethyl-4-nitro-N-[(pyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide

IUPAC name

1-ethyl-4-nitro-N-[(pyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide

SMILES

CCn1nc(C(NCc2cnccc2)=O)c([N+]([O-])=O)c1

InChI

InChI=1S/C12H13N5O3/c1-2-16-8-10(17(19)20)11(15-16)12(18)14-7-9-4-3-5-13-6-9/h3-6,8H,2,7H2,1H3,(H,14,18)

InChI Key

AYEIVGRJIYHZGA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06017787

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

275.27

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.147

Distribution Coefficient, logD

0.147

Water Solubility, LogSw

-1.07

Polar Surface Area

82.299

Acid Dissociation Constant (pKa)

10.85

Base Dissociation Constant (pKb)

3.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

8017-5448 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 8017-5448 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-5448?
Check Price and Availability of 8017-5448, 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 8017-5448 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-5448
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-5448
  • 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 8017-5448 available by request