Home Nitriles 3-Cyano-5-[[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy]benzonitrile

3-Cyano-5-[[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy]benzonitrile

CAS No.:
473921-12-9
Catalog Number:
AG00DB6K
Molecular Formula:
C17H18N4O2
Molecular Weight:
310.3504
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
98%
1 week
United States
$257
- +
10mg
98%
1 week
United States
$390
- +
50mg
98%
1 week
United States
$1223
- +
100mg
98%
1 week
United States
$2057
- +
Product Description
Catalog Number:
AG00DB6K
Chemical Name:
3-Cyano-5-[[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy]benzonitrile
CAS Number:
473921-12-9
Molecular Formula:
C17H18N4O2
Molecular Weight:
310.3504
MDL Number:
MFCD16619314
IUPAC Name:
5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzene-1,3-dicarbonitrile
InChI:
InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3
InChI Key:
MCPUZZJBAHRIPO-UHFFFAOYSA-N
SMILES:
OCCn1nc(c(c1CC)Oc1cc(C#N)cc(c1)C#N)CC
UNII:
R3ZGC15A9A
Properties
Complexity:
456  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.143g/mol
Formal Charge:
0
Heavy Atom Count:
23  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
310.357g/mol
Monoisotopic Mass:
310.143g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
94.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1  
Literature
Title Journal
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Effect of lersivirine co-administration on pharmacokinetics of methadone in healthy volunteers. Drug and alcohol dependence 20121101
Effects of ketoconazole and valproic acid on the pharmacokinetics of the next generation NNRTI, lersivirine (UK-453,061), in healthy adult subjects. British journal of clinical pharmacology 20120501
The pharmacokinetics of lersivirine (UK-453,061) and HIV-1 protease inhibitor coadministration in healthy subjects. Journal of acquired immune deficiency syndromes (1999) 20120501
Design and synthesis of pyridone inhibitors of non-nucleoside reverse transcriptase. Bioorganic & medicinal chemistry letters 20111215
Comparison of the non-nucleoside reverse transcriptase inhibitor lersivirine with its pyrazole and imidazole isomers. Chemical biology & drug design 20110501
Nitrile-containing pharmaceuticals: efficacious roles of the nitrile pharmacophore. Journal of medicinal chemistry 20101125
Lersivirine, a nonnucleoside reverse transcriptase inhibitor with activity against drug-resistant human immunodeficiency virus type 1. Antimicrobial agents and chemotherapy 20101001
Safety and tolerability of lersivirine, a nonnucleoside reverse transcriptase inhibitor, during a 28-day, randomized, placebo-controlled, Phase I clinical study in healthy male volunteers. Clinical therapeutics 20101001
Looking for an active conformation of the future HIV type-1 non-nucleoside reverse transcriptase inhibitors. Antiviral chemistry & chemotherapy 20100811
Selective killing of human immunodeficiency virus infected cells by non-nucleoside reverse transcriptase inhibitor-induced activation of HIV protease. Retrovirology 20100101
Pyrazole NNRTIs 4: selection of UK-453,061 (lersivirine) as a development candidate. Bioorganic & medicinal chemistry letters 20091015
Properties