4333-6991 Screening compound: 2-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}-3-(2-furylmethyl)-2,3-dihydro-4(1H)-quinazolinone

4333-6991 Screening compound: 2-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}-3-(2-furylmethyl)-2,3-dihydro-4(1H)-quinazolinone
4333-6991 Screening compound: 2-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}-3-(2-furylmethyl)-2,3-dihydro-4(1H)-quinazolinone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4333-6991
2-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}-3-(2-furylmethyl)-2,3-dihydro-4(1H)-quinazolinone

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

4333-6991

Molecular Formula

C26H25N5O5 (C26 H25 N5 O5)

Compound Name

2-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}-3-(2-furylmethyl)-2,3-dihydro-4(1H)-quinazolinone

IUPAC name

2-{3-[(35-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}-3-[(furan-2-yl)methyl]-1234-tetrahydroquinazolin-4-one

SMILES

Cc(n(Cc(cc(C(Nc1c2cccc1)N(Cc1ccco1)C2=O)cc1)c1OC)nc1C)c1[N+]([O-])=O

InChI

InChI=1S/C26H25N5O5/c1-16-24(31(33)34)17(2)30(28-16)14-19-13-18(10-11-23(19)35-3)25-27-22-9-5-4-8-21(22)26(32)29(25)15-20-7-6-12-36-20/h4-13,25,27H,14-15H2,1-3H3/t25-/m0/s1

InChI Key

NZFGHFZLGLOYQK-VWLOTQADSA-N

MDL Number (MFCD)

MFCD02216865

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.843

Distribution Coefficient, logD

3.843

Water Solubility, LogSw

-4.18

Polar Surface Area

89.784

Acid Dissociation Constant (pKa)

17.12

Base Dissociation Constant (pKb)

0.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.08

4333-6991 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 4333-6991 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4333-6991?
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What is the minimum amount of 4333-6991 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4333-6991
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4333-6991
  • 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 4333-6991 available by request