5-methyl-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-phenylpyrazol-3-one

C21H20N4O4 — CID 2841349

IUPAC5-methyl-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N4O4/c1-15-18(21(26)24(22-15)17-5-3-2-4-6-17)13-16-7-8-19(20(14-16)25(27)28)23-9-11-29-12-10-23/h2-8,13-14H,9-12H2,1H3
InChIKeyOIKLWIHODZGJFT-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.24
Rot. Bonds4

About 5-methyl-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-phenylpyrazol-3-one

5-methyl-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-phenylpyrazol-3-one (PubChem CID 2841349) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 5-methyl-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-phenylpyrazol-3-one
PubChem CID2841349
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name5-methyl-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N4O4/c1-15-18(21(26)24(22-15)17-5-3-2-4-6-17)13-16-7-8-19(20(14-16)25(27)28)23-9-11-29-12-10-23/h2-8,13-14H,9-12H2,1H3
InChIKeyOIKLWIHODZGJFT-UHFFFAOYSA-N
XLogP3.24
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4Z)-3-methyl-4-[[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]methylidene]-5-oxopyrazol-1-yl]benzoate
CID 27002745
2-(3-chlorophenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one
CID 5172098
5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2852250
(4Z)-4-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6182411
5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 4159725
4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1069875
5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
CID 3106077
(4E)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
CID 5290483
(4Z)-5-methyl-4-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-phenylpyrazol-3-one
CID 6488290
4-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4313647
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-phenylpyrazol-3-one?
The IUPAC name of 5-methyl-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-phenylpyrazol-3-one (CID 2841349) is 5-methyl-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-phenylpyrazol-3-one?
The InChIKey is OIKLWIHODZGJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-15-18(21(26)24(22-15)17-5-3-2-4-6-17)13-16-7-8-19(20(14-16)25(27)28)23-9-11-29-12-10-23/h2-8,13-14H,9-12H2,1H3.
What are the key properties of 5-methyl-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-phenylpyrazol-3-one?
5-methyl-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-phenylpyrazol-3-one has a molecular weight of 392.42 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 2841349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).