C100-0564 Screening compound: 1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 3,4-diethoxybenzoate

C100-0564 Screening compound: 1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 3,4-diethoxybenzoate
C100-0564 Screening compound: 1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 3,4-diethoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C100-0564
1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 3,4-diethoxybenzoate

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

C100-0564

Molecular Formula

C25H29N3O6S (C25 H29 N3 O6 S)

Compound Name

1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 3,4-diethoxybenzoate

IUPAC name

1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 34-diethoxybenzoate

SMILES

CCOc(ccc(C(Oc(n(C(C)(C)C)nc1C)c1Sc(cccc1)c1[N+]([O-])=O)=O)c1)c1OCC

InChI

InChI=1S/C25H29N3O6S/c1-7-32-19-14-13-17(15-20(19)33-8-2)24(29)34-23-22(16(3)26-27(23)25(4,5)6)35-21-12-10-9-11-18(21)28(30)31/h9-15H,7-8H2,1-6H3

InChI Key

LTVHWOWUCGMACB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04456779

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.59

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.615

Distribution Coefficient, logD

4.615

Water Solubility, LogSw

-4.49

Polar Surface Area

82.747

Acid Dissociation Constant (pKa)

29.85

Base Dissociation Constant (pKb)

-0.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.00

References: we are preparing a list of scientific research reports with C100-0564 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C100-0564?
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What is the minimum amount of C100-0564 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C100-0564
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C100-0564
  • 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 C100-0564 available by request