(4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one

C22H16N2O3 — CID 135401679

IUPAC(4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
SMILESO=C1/C(=C\c2ccc(O)c(O)c2)C(c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C22H16N2O3/c25-19-12-11-15(14-20(19)26)13-18-21(16-7-3-1-4-8-16)23-24(22(18)27)17-9-5-2-6-10-17/h1-14,25-26H/b18-13-
InChIKeyFXCUCKKUCRGUQI-AQTBWJFISA-N
MW356.38 g/mol
LogP3.93
Rot. Bonds3

About (4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one

(4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 135401679) has the molecular formula C22H16N2O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
PubChem CID135401679
Molecular FormulaC22H16N2O3
Molecular Weight356.38 g/mol
Exact Mass356.12
IUPAC Name(4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
SMILESO=C1/C(=C\c2ccc(O)c(O)c2)C(c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C22H16N2O3/c25-19-12-11-15(14-20(19)26)13-18-21(16-7-3-1-4-8-16)23-24(22(18)27)17-9-5-2-6-10-17/h1-14,25-26H/b18-13-
InChIKeyFXCUCKKUCRGUQI-AQTBWJFISA-N
XLogP3.93
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(3,4-dihydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one (CID 135401679) is (4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one is O=C1/C(=C\c2ccc(O)c(O)c2)C(c2ccccc2)=NN1c1ccccc1.
What is the InChIKey of (4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
The InChIKey is FXCUCKKUCRGUQI-AQTBWJFISA-N. The full InChI is InChI=1S/C22H16N2O3/c25-19-12-11-15(14-20(19)26)13-18-21(16-7-3-1-4-8-16)23-24(22(18)27)17-9-5-2-6-10-17/h1-14,25-26H/b18-13-.
What are the key properties of (4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
(4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 356.38 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dihydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 135401679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).