3615-0099 Screening compound: 2-chloro-5-[(4Z)-4-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid

3615-0099 Screening compound: 2-chloro-5-[(4Z)-4-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid
3615-0099 Screening compound: 2-chloro-5-[(4Z)-4-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3615-0099
2-chloro-5-[(4Z)-4-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid

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

3615-0099

Molecular Formula

C23H19ClN4O3 (C23 H19 ClN4 O3)

Compound Name

2-chloro-5-[(4Z)-4-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid

IUPAC name

2-chloro-5-[(4Z)-4-{[1-(34-dimethylphenyl)-1H-pyrazol-4-yl]methylidene}-3-methyl-5-oxo-45-dihydro-1H-pyrazol-1-yl]benzoic acid

SMILES

CC(/C(/C1=O)=C/c2cn(-c3cc(C)c(C)cc3)nc2)=NN1c(cc1)cc(C(O)=O)c1Cl

InChI

InChI=1S/C23H19ClN4O3/c1-13-4-5-17(8-14(13)2)27-12-16(11-25-27)9-19-15(3)26-28(22(19)29)18-6-7-21(24)20(10-18)23(30)31/h4-12H,1-3H3,(H,30,31)

InChI Key

ILMULYUJJINOJQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02221362

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.88

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.790

Distribution Coefficient, logD

0.986

Water Solubility, LogSw

-4.65

Polar Surface Area

68.353

Acid Dissociation Constant (pKa)

3.60

Base Dissociation Constant (pKb)

-10.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.00

3615-0099 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 3615-0099 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3615-0099?
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What is the minimum amount of 3615-0099 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3615-0099
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3615-0099
  • 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 3615-0099 available by request