A0012694 Screening compound: 1,3-dimethyl 5-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-amido]benzene-1,3-dicarboxylate

A0012694 Screening compound: 1,3-dimethyl 5-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-amido]benzene-1,3-dicarboxylate
A0012694 Screening compound: 1,3-dimethyl 5-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-amido]benzene-1,3-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound A0012694
1,3-dimethyl 5-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-amido]benzene-1,3-dicarboxylate

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

A0012694

Molecular Formula

C25H19F3N4O6 (C25 H19 F3 N4 O6)

Compound Name

1,3-dimethyl 5-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-amido]benzene-1,3-dicarboxylate

IUPAC name

13-dimethyl 5-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[15-a]pyrimidine-2-amido]benzene-13-dicarboxylate

SMILES

COC(c1cc(NC(c2nn3c(C(F)(F)F)cc(-c(cc4)ccc4OC)nc3c2)=O)cc(C(OC)=O)c1)=O

InChI

InChI=1S/C25H19F3N4O6/c1-36-17-6-4-13(5-7-17)18-11-20(25(26,27)28)32-21(30-18)12-19(31-32)22(33)29-16-9-14(23(34)37-2)8-15(10-16)24(35)38-3/h4-12H,1-3H3,(H,29,33)

InChI Key

LWECNVANGJVJKV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02087763

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

528.44

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.480

Distribution Coefficient, logD

5.480

Water Solubility, LogSw

-5.54

Polar Surface Area

91.380

Acid Dissociation Constant (pKa)

11.05

Base Dissociation Constant (pKb)

1.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

References: we are preparing a list of scientific research reports with A0012694 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0012694?
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What is the minimum amount of A0012694 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0012694
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0012694
  • 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 A0012694 available by request