(4Z)-4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one

C20H15FN4O — CID 5337366

IUPAC(4Z)-4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one
SMILESCC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C20H15FN4O/c1-13-18(20(26)23-22-13)11-15-12-25(17-5-3-2-4-6-17)24-19(15)14-7-9-16(21)10-8-14/h2-12H,1H3,(H,23,26)/b18-11-
InChIKeyNYSNWKVZPJLWBH-WQRHYEAKSA-N
MW346.37 g/mol
LogP3.57
Rot. Bonds3

About (4Z)-4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one

(4Z)-4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one (PubChem CID 5337366) has the molecular formula C20H15FN4O and a molecular weight of 346.37 g/mol. Its IUPAC name is (4Z)-4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one
PubChem CID5337366
Molecular FormulaC20H15FN4O
Molecular Weight346.37 g/mol
Exact Mass346.12
IUPAC Name(4Z)-4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one
SMILESCC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C20H15FN4O/c1-13-18(20(26)23-22-13)11-15-12-25(17-5-3-2-4-6-17)24-19(15)14-7-9-16(21)10-8-14/h2-12H,1H3,(H,23,26)/b18-11-
InChIKeyNYSNWKVZPJLWBH-WQRHYEAKSA-N
XLogP3.57
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one?
The IUPAC name of (4Z)-4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one (CID 5337366) is (4Z)-4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one.
What is the SMILES notation for (4Z)-4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one?
The canonical SMILES for (4Z)-4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one is CC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of (4Z)-4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one?
The InChIKey is NYSNWKVZPJLWBH-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H15FN4O/c1-13-18(20(26)23-22-13)11-15-12-25(17-5-3-2-4-6-17)24-19(15)14-7-9-16(21)10-8-14/h2-12H,1H3,(H,23,26)/b18-11-.
What are the key properties of (4Z)-4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one?
(4Z)-4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one has a molecular weight of 346.37 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 5337366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).