8012-6401 Screening compound: 5-amino-3-(1-methyl-1H-pyrrol-2-yl)-1-phenyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-4-yl cyanide

8012-6401 Screening compound: 5-amino-3-(1-methyl-1H-pyrrol-2-yl)-1-phenyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-4-yl cyanide
8012-6401 Screening compound: 5-amino-3-(1-methyl-1H-pyrrol-2-yl)-1-phenyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-4-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-6401
5-amino-3-(1-methyl-1H-pyrrol-2-yl)-1-phenyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-4-yl cyanide

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

8012-6401

Molecular Formula

C16H14F3N5 (C16 H14 F3 N5)

Compound Name

5-amino-3-(1-methyl-1H-pyrrol-2-yl)-1-phenyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-4-yl cyanide

IUPAC name

5-amino-3-(1-methyl-1H-pyrrol-2-yl)-1-phenyl-3-(trifluoromethyl)-23-dihydro-1H-pyrazole-4-carbonitrile

SMILES

Cn1c(C(C(F)(F)F)(C(C#N)=C2N)NN2c2ccccc2)ccc1

InChI

InChI=1S/C16H14F3N5/c1-23-9-5-8-13(23)15(16(17,18)19)12(10-20)14(21)24(22-15)11-6-3-2-4-7-11/h2-9,22H,21H2,1H3/t15-/m1/s1

InChI Key

NXEPAOZYXLKMBK-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD00844216

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

333.32

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.293

Distribution Coefficient, logD

3.293

Water Solubility, LogSw

-3.38

Polar Surface Area

56.727

Acid Dissociation Constant (pKa)

17.33

Base Dissociation Constant (pKb)

-2.98

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.75

8012-6401 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 8012-6401 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-6401?
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What is the minimum amount of 8012-6401 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-6401
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-6401
  • 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 8012-6401 available by request