(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C18H15ClN2O3 — CID 135603200

IUPAC(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c(Cl)cc1O
InChIInChI=1S/C18H15ClN2O3/c1-11-14(8-12-9-17(24-2)16(22)10-15(12)19)18(23)21(20-11)13-6-4-3-5-7-13/h3-10,22H,1-2H3/b14-8+
InChIKeyHBFIBGVUJXWCIT-RIYZIHGNSA-N
MW342.78 g/mol
LogP3.86
Rot. Bonds3

About (4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 135603200) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID135603200
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c(Cl)cc1O
InChIInChI=1S/C18H15ClN2O3/c1-11-14(8-12-9-17(24-2)16(22)10-15(12)19)18(23)21(20-11)13-6-4-3-5-7-13/h3-10,22H,1-2H3/b14-8+
InChIKeyHBFIBGVUJXWCIT-RIYZIHGNSA-N
XLogP3.86
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.86
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-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 135688428
4-[(2,3-dibromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1221892
4-[(5-bromo-2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1366980
4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1069875
2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253034
(4E)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 135567967
(4Z)-2-(3,4-dichlorophenyl)-4-[(2-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135832985
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1047386
(4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1323050
2-[4-chloro-2-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 7165944
(4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one
CID 136866788
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 135603200) is (4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is COc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c(Cl)cc1O.
What is the InChIKey of (4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is HBFIBGVUJXWCIT-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-11-14(8-12-9-17(24-2)16(22)10-15(12)19)18(23)21(20-11)13-6-4-3-5-7-13/h3-10,22H,1-2H3/b14-8+.
What are the key properties of (4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 342.78 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 135603200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).