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

C21H23N3O — CID 745146

IUPAC(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCCN(CC)c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1
InChIInChI=1S/C21H23N3O/c1-4-23(5-2)18-13-11-17(12-14-18)15-20-16(3)22-24(21(20)25)19-9-7-6-8-10-19/h6-15H,4-5H2,1-3H3/b20-15-
InChIKeyLAIQSHPBBDZDBR-HKWRFOASSA-N
MW333.44 g/mol
LogP4.34
Rot. Bonds5

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

(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 745146) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is (4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID745146
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCCN(CC)c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1
InChIInChI=1S/C21H23N3O/c1-4-23(5-2)18-13-11-17(12-14-18)15-20-16(3)22-24(21(20)25)19-9-7-6-8-10-19/h6-15H,4-5H2,1-3H3/b20-15-
InChIKeyLAIQSHPBBDZDBR-HKWRFOASSA-N
XLogP4.34
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 745146) is (4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CCN(CC)c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1.
What is the InChIKey of (4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is LAIQSHPBBDZDBR-HKWRFOASSA-N. The full InChI is InChI=1S/C21H23N3O/c1-4-23(5-2)18-13-11-17(12-14-18)15-20-16(3)22-24(21(20)25)19-9-7-6-8-10-19/h6-15H,4-5H2,1-3H3/b20-15-.
What are the key properties of (4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 333.44 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 745146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).