C263-0145 Screening compound: 1-tert-butyl-3-methyl-4-(4-methylbenzenesulfonyl)-1H-pyrazol-5-yl 4-chloro-3-nitrobenzoate

C263-0145 Screening compound: 1-tert-butyl-3-methyl-4-(4-methylbenzenesulfonyl)-1H-pyrazol-5-yl 4-chloro-3-nitrobenzoate
C263-0145 Screening compound: 1-tert-butyl-3-methyl-4-(4-methylbenzenesulfonyl)-1H-pyrazol-5-yl 4-chloro-3-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C263-0145
1-tert-butyl-3-methyl-4-(4-methylbenzenesulfonyl)-1H-pyrazol-5-yl 4-chloro-3-nitrobenzoate

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

C263-0145

Molecular Formula

C22H22ClN3O6S (C22 H22 ClN3 O6 S)

Compound Name

1-tert-butyl-3-methyl-4-(4-methylbenzenesulfonyl)-1H-pyrazol-5-yl 4-chloro-3-nitrobenzoate

IUPAC name

1-tert-butyl-3-methyl-4-(4-methylbenzenesulfonyl)-1H-pyrazol-5-yl 4-chloro-3-nitrobenzoate

SMILES

CC(C)(C)n1nc(C)c(S(c2ccc(C)cc2)(=O)=O)c1OC(c(cc1)cc([N+]([O-])=O)c1Cl)=O

InChI

InChI=1S/C22H22ClN3O6S/c1-13-6-9-16(10-7-13)33(30,31)19-14(2)24-25(22(3,4)5)20(19)32-21(27)15-8-11-17(23)18(12-15)26(28)29/h6-12H,1-5H3

InChI Key

VDVDFXOSYZTAQB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04462040

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

491.95

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.172

Distribution Coefficient, logD

4.172

Water Solubility, LogSw

-4.64

Polar Surface Area

98.098

Acid Dissociation Constant (pKa)

28.80

Base Dissociation Constant (pKb)

-0.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

C263-0145 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 C263-0145 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C263-0145?
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What is the minimum amount of C263-0145 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C263-0145
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C263-0145
  • 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 C263-0145 available by request