4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one

C24H28N4O2 — CID 135415018

IUPAC4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
SMILESC/C(=N\CCCN1CCOCC1)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C24H28N4O2/c1-19(25-13-8-14-27-15-17-30-18-16-27)22-23(20-9-4-2-5-10-20)26-28(24(22)29)21-11-6-3-7-12-21/h2-7,9-12,26H,8,13-18H2,1H3/b25-19+
InChIKeyCHHHSZXMNAAYOR-NCELDCMTSA-N
MW404.51 g/mol
LogP3.36
Rot. Bonds7

About 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one

4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one (PubChem CID 135415018) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
PubChem CID135415018
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
SMILESC/C(=N\CCCN1CCOCC1)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C24H28N4O2/c1-19(25-13-8-14-27-15-17-30-18-16-27)22-23(20-9-4-2-5-10-20)26-28(24(22)29)21-11-6-3-7-12-21/h2-7,9-12,26H,8,13-18H2,1H3/b25-19+
InChIKeyCHHHSZXMNAAYOR-NCELDCMTSA-N
XLogP3.36
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N'-{1-[4-(4-morpholinyl)phenyl]ethylidene}benzohydrazide
CID 9646739
N-[(E)-[(3E)-3-[4-(diethylamino)benzylidene]-2-morpholino-cyclopenten-1-yl]methyleneamino]-6-keto-1-methyl-nicotinamide
CID 9662775
(4E)-5-methyl-4-[(morpholin-4-ylamino)methylidene]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 135514231
(4Z)-1-(4-iodophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 1049031
2-Pyrazolin-5-one, 1,3-diphenyl-4-(morpholinomethylene)-
CID 3038284
N-morpholin-4-yl-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide
CID 23730233
(4Z)-4-[(4-chlorophenyl)-morpholino-methylene]-5-methyl-2-phenyl-pyrazol-3-one
CID 45267570
(4Z)-2-(4-fluorophenyl)-5-methyl-4-(1-{[3-(morpholin-4-yl)propyl]amino}ethylidene)-2,4-dihydro-3H-pyrazol-3-one
CID 135414869
(4E)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylpyrazol-3-one
CID 5287153
2-(4-Fluoro-phenyl)-4-[(2-morpholin-4-yl-ethylamino)-methylene]-5-propyl-2,4-dihydro-pyrazol-3-one
CID 3923939
1,5-dimethyl-4-({(E)-[4-(4-morpholinyl)phenyl]methylidene}amino)-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 1138067
2-(3,4-dimethylphenyl)-5-methyl-4-[4-(4-morpholinyl)benzylidene]-2,4-dihydro-3H-pyrazol-3-one
CID 5336521

Frequently Asked Questions

What is the IUPAC name of 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one (CID 135415018) is 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one is C/C(=N\CCCN1CCOCC1)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one?
The InChIKey is CHHHSZXMNAAYOR-NCELDCMTSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-19(25-13-8-14-27-15-17-30-18-16-27)22-23(20-9-4-2-5-10-20)26-28(24(22)29)21-11-6-3-7-12-21/h2-7,9-12,26H,8,13-18H2,1H3/b25-19+.
What are the key properties of 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one?
4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one has a molecular weight of 404.51 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135415018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).