8012-8496 Screening compound: 3-methyl-4-[4-(3-methyl-5-oxo-1-pentyl-4,5-dihydro-1H-pyrazole-4-carbonyl)benzoyl]-1-pentyl-4,5-dihydro-1H-pyrazol-5-one

8012-8496 Screening compound: 3-methyl-4-[4-(3-methyl-5-oxo-1-pentyl-4,5-dihydro-1H-pyrazole-4-carbonyl)benzoyl]-1-pentyl-4,5-dihydro-1H-pyrazol-5-one
8012-8496 Screening compound: 3-methyl-4-[4-(3-methyl-5-oxo-1-pentyl-4,5-dihydro-1H-pyrazole-4-carbonyl)benzoyl]-1-pentyl-4,5-dihydro-1H-pyrazol-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-8496
3-methyl-4-[4-(3-methyl-5-oxo-1-pentyl-4,5-dihydro-1H-pyrazole-4-carbonyl)benzoyl]-1-pentyl-4,5-dihydro-1H-pyrazol-5-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

8012-8496

Molecular Formula

C26H34N4O4 (C26 H34 N4 O4)

Compound Name

3-methyl-4-[4-(3-methyl-5-oxo-1-pentyl-4,5-dihydro-1H-pyrazole-4-carbonyl)benzoyl]-1-pentyl-4,5-dihydro-1H-pyrazol-5-one

IUPAC name

3-methyl-4-[4-(3-methyl-5-oxo-1-pentyl-45-dihydro-1H-pyrazole-4-carbonyl)benzoyl]-1-pentyl-45-dihydro-1H-pyrazol-5-one

SMILES

CCCCCN1N=C(C)C(C(c(cc2)ccc2C(C(C(C)=NN2CCCCC)C2=O)=O)=O)C1=O

InChI

InChI=1S/C26H34N4O4/c1-5-7-9-15-29-25(33)21(17(3)27-29)23(31)19-11-13-20(14-12-19)24(32)22-18(4)28-30(26(22)34)16-10-8-6-2/h11-14,21-22H,5-10,15-16H2,1-4H3

InChI Key

CNQMTXVWJLZNIF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03307777

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466.58

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.376

Distribution Coefficient, logD

2.230

Water Solubility, LogSw

-4.10

Polar Surface Area

81.751

Acid Dissociation Constant (pKa)

5.26

Base Dissociation Constant (pKb)

-0.87

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

53.80

8012-8496 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 8012-8496 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-8496?
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What is the minimum amount of 8012-8496 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-8496
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-8496
  • 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 8012-8496 available by request