(4Z)-2-(3-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one

C18H15FN2O3 — CID 135490373

IUPAC(4Z)-2-(3-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCOc1cc(/C=C2\C(=O)N(c3cccc(F)c3)N=C2C)ccc1O
InChIInChI=1S/C18H15FN2O3/c1-11-15(8-12-6-7-16(22)17(9-12)24-2)18(23)21(20-11)14-5-3-4-13(19)10-14/h3-10,22H,1-2H3/b15-8-
InChIKeySXYGQGXKACOPFS-NVNXTCNLSA-N
MW326.33 g/mol
LogP3.35
Rot. Bonds3

About (4Z)-2-(3-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one

(4Z)-2-(3-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 135490373) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is (4Z)-2-(3-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-(3-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID135490373
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Name(4Z)-2-(3-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCOc1cc(/C=C2\C(=O)N(c3cccc(F)c3)N=C2C)ccc1O
InChIInChI=1S/C18H15FN2O3/c1-11-15(8-12-6-7-16(22)17(9-12)24-2)18(23)21(20-11)14-5-3-4-13(19)10-14/h3-10,22H,1-2H3/b15-8-
InChIKeySXYGQGXKACOPFS-NVNXTCNLSA-N
XLogP3.35
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.35
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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Related Compounds

(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 135832962
(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 137174104
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 903796
3-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346699
2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 137272994
3-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1022872
(4Z)-2-(3-chlorophenyl)-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135452778
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1047386
4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1006410
3-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
CID 135628075
(4E)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 135567967
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1068746

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-2-(3-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one (CID 135490373) is (4Z)-2-(3-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-2-(3-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-2-(3-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one is COc1cc(/C=C2\C(=O)N(c3cccc(F)c3)N=C2C)ccc1O.
What is the InChIKey of (4Z)-2-(3-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is SXYGQGXKACOPFS-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H15FN2O3/c1-11-15(8-12-6-7-16(22)17(9-12)24-2)18(23)21(20-11)14-5-3-4-13(19)10-14/h3-10,22H,1-2H3/b15-8-.
What are the key properties of (4Z)-2-(3-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
(4Z)-2-(3-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 326.33 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 135490373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).