1-(2,4-Dichlorophenyl)-4-methyl-5-(4-nitrophenyl)-1H-pyrazole-3-carboxylic Acid Ethyl Ester - CAS 221385-24-6

Catalog:	BB068013
Product Name:	1-(2,4-Dichlorophenyl)-4-methyl-5-(4-nitrophenyl)-1H-pyrazole-3-carboxylic Acid Ethyl Ester
CAS:	221385-24-6
Synonyms:	1-(2,4-Dichlorophenyl)-4-methyl-5-(4-nitrophenyl)-1H-pyrazole-3-carboxylic Acid Ethyl Ester; Ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-(4-nitrophenyl)pyrazole-3-carboxylate; Ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-(4-nitrophenyl)-1H-pyrazole-3-carboxylate

Technical Data

IUPAC Name:	ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-(4-nitrophenyl)pyrazole-3-carboxylate
Description:	Used in the preparation of biarylpyrazole based derivatives as cannabinoid CB1 receptor antagonists.
Molecular Weight:	420.25
Molecular Formula:	C19H15Cl2N3O4
Canonical SMILES:	CCOC(=O)C1=NN(C(=C1C)C2=CC=C(C=C2)[N+](=O)[O-])C3=C(C=C(C=C3)Cl)Cl
InChI:	InChI=1S/C19H15Cl2N3O4/c1-3-28-19(25)17-11(2)18(12-4-7-14(8-5-12)24(26)27)23(22-17)16-9-6-13(20)10-15(16)21/h4-10H,3H2,1-2H3
InChI Key:	KHXPQSBSFOAMSH-UHFFFAOYSA-N
Solubility:	Acetone, Dichloromethane, Moderate solubility in alcohols
Appearance:	Yellow Solid
Storage:	Refrigerator
References:	Lan, R. et al. J. Med. Chem., 42, 769 (1999).

Complexity:	568
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	419.0439614
Formal Charge:	0
Heavy Atom Count:	28
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	419.0439614
Rotatable Bond Count:	5
Topological Polar Surface Area:	89.9Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.6