4-[[4-(diethylamino)phenyl]methylidene]-5-(dimethylamino)-2-phenylpyrazol-3-one

C22H26N4O — CID 54550339

IUPAC4-[[4-(diethylamino)phenyl]methylidene]-5-(dimethylamino)-2-phenylpyrazol-3-one
SMILESCCN(CC)c1ccc(C=C2C(=O)N(c3ccccc3)N=C2N(C)C)cc1
InChIInChI=1S/C22H26N4O/c1-5-25(6-2)18-14-12-17(13-15-18)16-20-21(24(3)4)23-26(22(20)27)19-10-8-7-9-11-19/h7-16H,5-6H2,1-4H3
InChIKeyZJLDYEFDEXBQBX-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.84
Rot. Bonds5

About 4-[[4-(diethylamino)phenyl]methylidene]-5-(dimethylamino)-2-phenylpyrazol-3-one

4-[[4-(diethylamino)phenyl]methylidene]-5-(dimethylamino)-2-phenylpyrazol-3-one (PubChem CID 54550339) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-[[4-(diethylamino)phenyl]methylidene]-5-(dimethylamino)-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[4-(diethylamino)phenyl]methylidene]-5-(dimethylamino)-2-phenylpyrazol-3-one
PubChem CID54550339
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name4-[[4-(diethylamino)phenyl]methylidene]-5-(dimethylamino)-2-phenylpyrazol-3-one
SMILESCCN(CC)c1ccc(C=C2C(=O)N(c3ccccc3)N=C2N(C)C)cc1
InChIInChI=1S/C22H26N4O/c1-5-25(6-2)18-14-12-17(13-15-18)16-20-21(24(3)4)23-26(22(20)27)19-10-8-7-9-11-19/h7-16H,5-6H2,1-4H3
InChIKeyZJLDYEFDEXBQBX-UHFFFAOYSA-N
XLogP3.84
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.84
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(diethylamino)phenyl]methylidene]-5-(dimethylamino)-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[4-(diethylamino)phenyl]methylidene]-5-(dimethylamino)-2-phenylpyrazol-3-one (CID 54550339) is 4-[[4-(diethylamino)phenyl]methylidene]-5-(dimethylamino)-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[4-(diethylamino)phenyl]methylidene]-5-(dimethylamino)-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[4-(diethylamino)phenyl]methylidene]-5-(dimethylamino)-2-phenylpyrazol-3-one is CCN(CC)c1ccc(C=C2C(=O)N(c3ccccc3)N=C2N(C)C)cc1.
What is the InChIKey of 4-[[4-(diethylamino)phenyl]methylidene]-5-(dimethylamino)-2-phenylpyrazol-3-one?
The InChIKey is ZJLDYEFDEXBQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-5-25(6-2)18-14-12-17(13-15-18)16-20-21(24(3)4)23-26(22(20)27)19-10-8-7-9-11-19/h7-16H,5-6H2,1-4H3.
What are the key properties of 4-[[4-(diethylamino)phenyl]methylidene]-5-(dimethylamino)-2-phenylpyrazol-3-one?
4-[[4-(diethylamino)phenyl]methylidene]-5-(dimethylamino)-2-phenylpyrazol-3-one has a molecular weight of 362.48 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diethylamino)phenyl]methylidene]-5-(dimethylamino)-2-phenylpyrazol-3-one is sourced from PubChem (CID 54550339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).