4-[ .alpha.-(3'-Methyl-5'-oxo-1'-phenyl-2'-pyrazolin-4'-yl)benzyl]-1,2,5,6-dihydro-(1,5)-benzodiazepin-2-one

SpectraBase Compound ID	Dqqcls8KXPu
InChI	InChI=1S/C27H24N4O2/c1-17-23(26(32)29-22-16-10-9-15-21(22)28-17)25(19-11-5-3-6-12-19)24-18(2)30-31(27(24)33)20-13-7-4-8-14-20/h3-16,23-25H,1-2H3,(H,29,32)/t23-,24-,25-/m1/s1
InChIKey	WMAAXZDVDFONOY-UBFVSLLYSA-N Google Search
Mol Weight	436.52 g/mol
Molecular Formula	C27H24N4O2
Exact Mass	436.189926 g/mol

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SpectraBase Spectrum ID	4HRVV5FkwTe
Name	4-[ .alpha.-(3'-Methyl-5'-oxo-1'-phenyl-2'-pyrazolin-4'-yl)benzyl]-1,2,5,6-dihydro-(1,5)-benzodiazepin-2-one
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	436.189926027 u
Formula	C27H24N4O2
InChI	InChI=1S/C27H24N4O2/c1-17-23(26(32)29-22-16-10-9-15-21(22)28-17)25(19-11-5-3-6-12-19)24-18(2)30-31(27(24)33)20-13-7-4-8-14-20/h3-16,23-25H,1-2H3,(H,29,32)/t23-,24-,25-/m1/s1
InChIKey	WMAAXZDVDFONOY-UBFVSLLYSA-N
Molecular Weight	436.515 g/mol
SMILES	[C@@]1(C(N(C=2C=CC=CC2)N=C1C)=O)([C@@]([C@@]1(C(NC=2C=CC=CC2N=C1C)=O)[H])(C1=CC=CC=C1)[H])[H]
Spectrum/Structure Validation Score (Vapor Phase IR)	0.925141