1548-0693 Screening compound: N-({N'-[(E)-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinecarbonyl}methyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

1548-0693 Screening compound: N-({N'-[(E)-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinecarbonyl}methyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
1548-0693 Screening compound: N-({N'-[(E)-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinecarbonyl}methyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 1548-0693
N-({N'-[(E)-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinecarbonyl}methyl)-2,3-dihydro-1,4-benzodioxine-2-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

1548-0693

Molecular Formula

C22H20ClN5O4 (C22 H20 ClN5 O4)

Compound Name

N-({N'-[(E)-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinecarbonyl}methyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

IUPAC name

N-({N'-[(E)-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinecarbonyl}methyl)-23-dihydro-14-benzodioxine-2-carboxamide

SMILES

Cc(c(/C=N/NC(CNC(C1Oc(cccc2)c2OC1)=O)=O)c1Cl)nn1-c1ccccc1

InChI

InChI=1S/C22H20ClN5O4/c1-14-16(21(23)28(27-14)15-7-3-2-4-8-15)11-25-26-20(29)12-24-22(30)19-13-31-17-9-5-6-10-18(17)32-19/h2-11,19H,12-13H2,1H3,(H,24,30)(H,26,29)/t19-/m0/s1

InChI Key

BUABCILEMLXDRE-IBGZPJMESA-N

MDL Number (MFCD)

MFCD01838978

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.88

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.949

Distribution Coefficient, logD

2.939

Water Solubility, LogSw

-3.41

Polar Surface Area

90.262

Acid Dissociation Constant (pKa)

9.04

Base Dissociation Constant (pKb)

0.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

1548-0693 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 1548-0693 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 1548-0693 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1548-0693
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1548-0693
  • 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 1548-0693 available by request