(4Z)-5-(methylperoxyamino)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-phenylpyrazol-3-one

C24H28N4O3 — CID 89293384

IUPAC(4Z)-5-(methylperoxyamino)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-phenylpyrazol-3-one
SMILESCOONC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc2c(c1)CCCN2CC(C)C
InChIInChI=1S/C24H28N4O3/c1-17(2)16-27-13-7-8-19-14-18(11-12-22(19)27)15-21-23(26-31-30-3)25-28(24(21)29)20-9-5-4-6-10-20/h4-6,9-12,14-15,17H,7-8,13,16H2,1-3H3,(H,25,26)/b21-15-
InChIKeyNZAGALYYKLSLSP-QNGOZBTKSA-N
MW420.51 g/mol
LogP3.92
Rot. Bonds6

About (4Z)-5-(methylperoxyamino)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-phenylpyrazol-3-one

(4Z)-5-(methylperoxyamino)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-phenylpyrazol-3-one (PubChem CID 89293384) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is (4Z)-5-(methylperoxyamino)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-5-(methylperoxyamino)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-phenylpyrazol-3-one
PubChem CID89293384
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name(4Z)-5-(methylperoxyamino)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-phenylpyrazol-3-one
SMILESCOONC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc2c(c1)CCCN2CC(C)C
InChIInChI=1S/C24H28N4O3/c1-17(2)16-27-13-7-8-19-14-18(11-12-22(19)27)15-21-23(26-31-30-3)25-28(24(21)29)20-9-5-4-6-10-20/h4-6,9-12,14-15,17H,7-8,13,16H2,1-3H3,(H,25,26)/b21-15-
InChIKeyNZAGALYYKLSLSP-QNGOZBTKSA-N
XLogP3.92
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 76574437
(4E)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-5-one
CID 1480714
5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3793513
4-[[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 76574296
2-hydroxy-4-[2-[4-[6-[(3-isocyano-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethenyl]benzoic acid
CID 76574408
ethane;1-(2-methylpropyl)-3,4-dihydro-2H-quinoline
CID 170597916
1-(2-methylpropyl)-3,4-dihydro-2H-quinoline-7-carboxylic acid
CID 82263645
(E)-3-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enal;5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid
CID 158942785
1-[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]ethanamine
CID 102661914
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422
3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 6537397
5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 3642396

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(methylperoxyamino)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-5-(methylperoxyamino)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-phenylpyrazol-3-one (CID 89293384) is (4Z)-5-(methylperoxyamino)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-5-(methylperoxyamino)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-5-(methylperoxyamino)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-phenylpyrazol-3-one is COONC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc2c(c1)CCCN2CC(C)C.
What is the InChIKey of (4Z)-5-(methylperoxyamino)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-phenylpyrazol-3-one?
The InChIKey is NZAGALYYKLSLSP-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-17(2)16-27-13-7-8-19-14-18(11-12-22(19)27)15-21-23(26-31-30-3)25-28(24(21)29)20-9-5-4-6-10-20/h4-6,9-12,14-15,17H,7-8,13,16H2,1-3H3,(H,25,26)/b21-15-.
What are the key properties of (4Z)-5-(methylperoxyamino)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-phenylpyrazol-3-one?
(4Z)-5-(methylperoxyamino)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-phenylpyrazol-3-one has a molecular weight of 420.51 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(methylperoxyamino)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 89293384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).