(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-(oxiran-2-yl)-2-phenylpyrazol-3-one

C22H23N3O2 — CID 172997298

IUPAC(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-(oxiran-2-yl)-2-phenylpyrazol-3-one
SMILESCCN(CC)c1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C2CO2)cc1
InChIInChI=1S/C22H23N3O2/c1-3-24(4-2)17-12-10-16(11-13-17)14-19-21(20-15-27-20)23-25(22(19)26)18-8-6-5-7-9-18/h5-14,20H,3-4,15H2,1-2H3/b19-14+
InChIKeyVULMKNVPTUPQTN-XMHGGMMESA-N
MW361.45 g/mol
LogP3.72
Rot. Bonds6

About (4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-(oxiran-2-yl)-2-phenylpyrazol-3-one

(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-(oxiran-2-yl)-2-phenylpyrazol-3-one (PubChem CID 172997298) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-(oxiran-2-yl)-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-(oxiran-2-yl)-2-phenylpyrazol-3-one
PubChem CID172997298
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-(oxiran-2-yl)-2-phenylpyrazol-3-one
SMILESCCN(CC)c1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C2CO2)cc1
InChIInChI=1S/C22H23N3O2/c1-3-24(4-2)17-12-10-16(11-13-17)14-19-21(20-15-27-20)23-25(22(19)26)18-8-6-5-7-9-18/h5-14,20H,3-4,15H2,1-2H3/b19-14+
InChIKeyVULMKNVPTUPQTN-XMHGGMMESA-N
XLogP3.72
TPSA48.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-(oxiran-2-yl)-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-(oxiran-2-yl)-2-phenylpyrazol-3-one (CID 172997298) is (4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-(oxiran-2-yl)-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-(oxiran-2-yl)-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-(oxiran-2-yl)-2-phenylpyrazol-3-one is CCN(CC)c1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C2CO2)cc1.
What is the InChIKey of (4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-(oxiran-2-yl)-2-phenylpyrazol-3-one?
The InChIKey is VULMKNVPTUPQTN-XMHGGMMESA-N. The full InChI is InChI=1S/C22H23N3O2/c1-3-24(4-2)17-12-10-16(11-13-17)14-19-21(20-15-27-20)23-25(22(19)26)18-8-6-5-7-9-18/h5-14,20H,3-4,15H2,1-2H3/b19-14+.
What are the key properties of (4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-(oxiran-2-yl)-2-phenylpyrazol-3-one?
(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-(oxiran-2-yl)-2-phenylpyrazol-3-one has a molecular weight of 361.45 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-(oxiran-2-yl)-2-phenylpyrazol-3-one is sourced from PubChem (CID 172997298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).