4-[[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one

C19H13ClN4O2 — CID 136718298

IUPAC4-[[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one
SMILESO=c1[nH]n(-c2ccccc2)c(O)c1C=C1C=NN=C1c1ccc(Cl)cc1
InChIInChI=1S/C19H13ClN4O2/c20-14-8-6-12(7-9-14)17-13(11-21-22-17)10-16-18(25)23-24(19(16)26)15-4-2-1-3-5-15/h1-11,26H,(H,23,25)
InChIKeyYBMYXKBFXMDDSJ-UHFFFAOYSA-N
MW364.79 g/mol
LogP3.40
Rot. Bonds3

About 4-[[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one

4-[[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one (PubChem CID 136718298) has the molecular formula C19H13ClN4O2 and a molecular weight of 364.79 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one
PubChem CID136718298
Molecular FormulaC19H13ClN4O2
Molecular Weight364.79 g/mol
Exact Mass364.07
IUPAC Name4-[[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one
SMILESO=c1[nH]n(-c2ccccc2)c(O)c1C=C1C=NN=C1c1ccc(Cl)cc1
InChIInChI=1S/C19H13ClN4O2/c20-14-8-6-12(7-9-14)17-13(11-21-22-17)10-16-18(25)23-24(19(16)26)15-4-2-1-3-5-15/h1-11,26H,(H,23,25)
InChIKeyYBMYXKBFXMDDSJ-UHFFFAOYSA-N
XLogP3.40
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-bromoindol-3-ylidene)methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one
CID 137147657
6-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136622105
3-hydroxy-4-[(E)-indol-3-ylidenemethyl]-2-(4-methylphenyl)-1H-pyrazol-5-one
CID 135927408
2-(4-chlorophenyl)-3-hydroxy-4-[(2-methylindol-3-ylidene)methyl]-1H-pyrazol-5-one
CID 4159377
5-[(E)-[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-4-hydroxy-3-(2-methylpropyl)-1H-imidazole-2-thione
CID 135612623
4-[[2-(3-chloro-4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 135486358
5-[(E)-[3-(4-fluorophenyl)pyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 135490733
3-hydroxy-2-phenyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-5-one
CID 139048699
2-(3,4-dimethylphenyl)-3-hydroxy-4-[(Z)-indol-3-ylidenemethyl]-1H-pyrazol-5-one
CID 135432683
6-hydroxy-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136612092
3-ethyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1H-imidazole-2-thione
CID 135619692
4-[(3-chlorophenyl)diazenyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one
CID 137184042

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one?
The IUPAC name of 4-[[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one (CID 136718298) is 4-[[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one.
What is the SMILES notation for 4-[[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one?
The canonical SMILES for 4-[[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one is O=c1[nH]n(-c2ccccc2)c(O)c1C=C1C=NN=C1c1ccc(Cl)cc1.
What is the InChIKey of 4-[[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one?
The InChIKey is YBMYXKBFXMDDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O2/c20-14-8-6-12(7-9-14)17-13(11-21-22-17)10-16-18(25)23-24(19(16)26)15-4-2-1-3-5-15/h1-11,26H,(H,23,25).
What are the key properties of 4-[[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one?
4-[[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one has a molecular weight of 364.79 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one is sourced from PubChem (CID 136718298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).