4061-0039 Screening compound: 4-{[7-(diethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

4061-0039 Screening compound: 4-{[7-(diethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
4061-0039 Screening compound: 4-{[7-(diethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4061-0039
4-{[7-(diethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

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

4061-0039

Molecular Formula

C21H23N7O4 (C21 H23 N7 O4)

Compound Name

4-{[7-(diethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

IUPAC name

4-{[7-(diethylamino)-4-nitro-213-benzoxadiazol-5-yl]amino}-15-dimethyl-2-phenyl-23-dihydro-1H-pyrazol-3-one

SMILES

CCN(CC)c(c1nonc11)cc(NC(C2=O)=C(C)N(C)N2c2ccccc2)c1[N+]([O-])=O

InChI

InChI=1S/C21H23N7O4/c1-5-26(6-2)16-12-15(20(28(30)31)19-18(16)23-32-24-19)22-17-13(3)25(4)27(21(17)29)14-10-8-7-9-11-14/h7-12,22H,5-6H2,1-4H3

InChI Key

MJJLPZYYONNMDS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01944336

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.364

Distribution Coefficient, logD

0.468

Water Solubility, LogSw

-3.89

Polar Surface Area

100.909

Acid Dissociation Constant (pKa)

4.50

Base Dissociation Constant (pKb)

0.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

References: we are preparing a list of scientific research reports with 4061-0039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4061-0039?
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What is the minimum amount of 4061-0039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4061-0039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4061-0039
  • 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 4061-0039 available by request