2085-0039 Screening compound: 1-(adamantane-1-carbonyl)-3-(4-methoxyphenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazole

2085-0039 Screening compound: 1-(adamantane-1-carbonyl)-3-(4-methoxyphenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazole
2085-0039 Screening compound: 1-(adamantane-1-carbonyl)-3-(4-methoxyphenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 2085-0039
1-(adamantane-1-carbonyl)-3-(4-methoxyphenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazole

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

2085-0039

Molecular Formula

C27H29N3O4 (C27 H29 N3 O4)

Compound Name

1-(adamantane-1-carbonyl)-3-(4-methoxyphenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazole

IUPAC name

1-(adamantane-1-carbonyl)-3-(4-methoxyphenyl)-5-(3-nitrophenyl)-45-dihydro-1H-pyrazole

SMILES

COc(cc1)ccc1C(CC1c2cccc([N+]([O-])=O)c2)=NN1C(C1(CC(C2)C3)CC3CC2C1)=O

InChI

InChI=1S/C27H29N3O4/c1-34-23-7-5-20(6-8-23)24-13-25(21-3-2-4-22(12-21)30(32)33)29(28-24)26(31)27-14-17-9-18(15-27)11-19(10-17)16-27/h2-8,12,17-19,25H,9-11,13-16H2,1H3/t17?,18?,19?,25-,27?/m0/s1

InChI Key

XGRSCRROXLPISY-OQAHHZTMSA-N

MDL Number (MFCD)

MFCD01839646

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.615

Distribution Coefficient, logD

6.615

Water Solubility, LogSw

-5.73

Polar Surface Area

68.073

Acid Dissociation Constant (pKa)

20.86

Base Dissociation Constant (pKb)

-1.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.10

2085-0039 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 2085-0039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2085-0039?
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What is the minimum amount of 2085-0039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2085-0039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2085-0039
  • 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 2085-0039 available by request