4-[[2-(3-chloro-4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C20H14ClFN4O3 — CID 135486358

IUPAC4-[[2-(3-chloro-4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1c(O)n(-c2ccc(F)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C20H14ClFN4O3/c1-11-14(19(28)25(23-11)12-5-3-2-4-6-12)10-15-18(27)24-26(20(15)29)13-7-8-17(22)16(21)9-13/h2-10,29H,1H3,(H,24,27)
InChIKeyUDTUWRGKXQEPLD-UHFFFAOYSA-N
MW412.81 g/mol
LogP3.47
Rot. Bonds3

About 4-[[2-(3-chloro-4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one

4-[[2-(3-chloro-4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 135486358) has the molecular formula C20H14ClFN4O3 and a molecular weight of 412.81 g/mol. Its IUPAC name is 4-[[2-(3-chloro-4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[2-(3-chloro-4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID135486358
Molecular FormulaC20H14ClFN4O3
Molecular Weight412.81 g/mol
Exact Mass412.07
IUPAC Name4-[[2-(3-chloro-4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1c(O)n(-c2ccc(F)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C20H14ClFN4O3/c1-11-14(19(28)25(23-11)12-5-3-2-4-6-12)10-15-18(27)24-26(20(15)29)13-7-8-17(22)16(21)9-13/h2-10,29H,1H3,(H,24,27)
InChIKeyUDTUWRGKXQEPLD-UHFFFAOYSA-N
XLogP3.47
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.81
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 1107248
1-(3-chlorophenyl)-6-hydroxy-5-[[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione
CID 1022889
(4Z)-4-benzylidene-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6116222
5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
CID 1203065
2-(3,4-dichlorophenyl)-4-[(2-fluorophenyl)methylidene]-5-methylpyrazol-3-one
CID 78464044
2-(4-chlorophenyl)-3-hydroxy-4-[(2-methylindol-3-ylidene)methyl]-1H-pyrazol-5-one
CID 4159377
(4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one
CID 136866788
(4Z)-4-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 21216260
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
CID 94844047
6-hydroxy-5-[(E)-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1-phenylpyrimidine-2,4-dione
CID 135688552
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chloro-4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[2-(3-chloro-4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 135486358) is 4-[[2-(3-chloro-4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[2-(3-chloro-4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[2-(3-chloro-4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1=Cc1c(O)n(-c2ccc(F)c(Cl)c2)[nH]c1=O.
What is the InChIKey of 4-[[2-(3-chloro-4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is UDTUWRGKXQEPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O3/c1-11-14(19(28)25(23-11)12-5-3-2-4-6-12)10-15-18(27)24-26(20(15)29)13-7-8-17(22)16(21)9-13/h2-10,29H,1H3,(H,24,27).
What are the key properties of 4-[[2-(3-chloro-4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
4-[[2-(3-chloro-4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 412.81 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chloro-4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 135486358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).