(4E)-5-methyl-4-[(morpholin-4-ylamino)methylidene]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one

C15H18N4O2 — CID 135514231

IUPAC5-methyl-4-[(E)-morpholin-4-yliminomethyl]-2-phenyl-1H-pyrazol-3-one
SMILESCC1=C(C(=O)N(N1)C2=CC=CC=C2)/C=N/N3CCOCC3
InChIInChI=1S/C15H18N4O2/c1-12-14(11-16-18-7-9-21-10-8-18)15(20)19(17-12)13-5-3-2-4-6-13/h2-6,11,17H,7-10H2,1H3/b16-11+
InChIKeyLEWJMDFTEPLWPQ-LFIBNONCSA-N
MW286.33 g/mol
LogP1.90
Rot. Bonds3

About (4E)-5-methyl-4-[(morpholin-4-ylamino)methylidene]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one

(4E)-5-methyl-4-[(morpholin-4-ylamino)methylidene]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one (PubChem CID 135514231) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 5-methyl-4-[(E)-morpholin-4-yliminomethyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-methyl-4-[(morpholin-4-ylamino)methylidene]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
PubChem CID135514231
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name5-methyl-4-[(E)-morpholin-4-yliminomethyl]-2-phenyl-1H-pyrazol-3-one
SMILESCC1=C(C(=O)N(N1)C2=CC=CC=C2)/C=N/N3CCOCC3
InChIInChI=1S/C15H18N4O2/c1-12-14(11-16-18-7-9-21-10-8-18)15(20)19(17-12)13-5-3-2-4-6-13/h2-6,11,17H,7-10H2,1H3/b16-11+
InChIKeyLEWJMDFTEPLWPQ-LFIBNONCSA-N
XLogP1.90
TPSA57.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity449

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-5-methyl-4-[(morpholin-4-ylamino)methylidene]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one?
The IUPAC name of (4E)-5-methyl-4-[(morpholin-4-ylamino)methylidene]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one (CID 135514231) is 5-methyl-4-[(E)-morpholin-4-yliminomethyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for (4E)-5-methyl-4-[(morpholin-4-ylamino)methylidene]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one?
The canonical SMILES for (4E)-5-methyl-4-[(morpholin-4-ylamino)methylidene]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one is CC1=C(C(=O)N(N1)C2=CC=CC=C2)/C=N/N3CCOCC3.
What is the InChIKey of (4E)-5-methyl-4-[(morpholin-4-ylamino)methylidene]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one?
The InChIKey is LEWJMDFTEPLWPQ-LFIBNONCSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-12-14(11-16-18-7-9-21-10-8-18)15(20)19(17-12)13-5-3-2-4-6-13/h2-6,11,17H,7-10H2,1H3/b16-11+.
What are the key properties of (4E)-5-methyl-4-[(morpholin-4-ylamino)methylidene]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one?
(4E)-5-methyl-4-[(morpholin-4-ylamino)methylidene]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one has a molecular weight of 286.33 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-4-[(morpholin-4-ylamino)methylidene]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one is sourced from PubChem (CID 135514231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).