2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)-4-oxopentanoic acid

C20H18N2O5 — CID 57182733

IUPAC2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)-4-oxopentanoic acid
SMILESCC(=O)CC(C(=O)O)c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H18N2O5/c1-13(23)12-16(20(26)27)17-18(24)21(14-8-4-2-5-9-14)22(19(17)25)15-10-6-3-7-11-15/h2-11,16,24H,12H2,1H3,(H,26,27)
InChIKeyXITFSFFDOGHGMA-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.48
Rot. Bonds6

About 2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)-4-oxopentanoic acid

2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)-4-oxopentanoic acid (PubChem CID 57182733) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)-4-oxopentanoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)-4-oxopentanoic acid
PubChem CID57182733
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)-4-oxopentanoic acid
SMILESCC(=O)CC(C(=O)O)c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H18N2O5/c1-13(23)12-16(20(26)27)17-18(24)21(14-8-4-2-5-9-14)22(19(17)25)15-10-6-3-7-11-15/h2-11,16,24H,12H2,1H3,(H,26,27)
InChIKeyXITFSFFDOGHGMA-UHFFFAOYSA-N
XLogP2.48
TPSA101.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(furan-2-yl)-3-oxobutyl]-5-hydroxy-1,2-diphenylpyrazol-3-one
CID 57183797
2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-4-oxopentanoic acid
CID 23456900
2-[4-(dimethylamino)phenyl]-2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)acetonitrile
CID 134126327
2-(4-methyl-2-oxo-1-phenyl-3-pyridinyl)butanoic acid
CID 68535624
(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363
4-phenyl-4-phosphanylbutan-2-one
CID 175348302
1,2-diphenylpentane-1,4-dione
CID 13184730
5-hydroxy-1,2-diphenyl-4-(2-phenylsulfonothioylethyl)pyrazol-3-one
CID 54337201
5-hydroxy-4-(4-methylphenyl)sulfanyl-1,2-diphenylpyrazol-3-one
CID 10571453
2-phenylbutanedioic acid
CID 161009404
5-amino-4-benzyl-1-methyl-2-phenylpyrazol-3-one
CID 154085346
(4R)-4-(2-chloro-6-hydroxyphenyl)-4-phenylbutan-2-one
CID 122398641

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)-4-oxopentanoic acid?
The IUPAC name of 2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)-4-oxopentanoic acid (CID 57182733) is 2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)-4-oxopentanoic acid.
What is the SMILES notation for 2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)-4-oxopentanoic acid?
The canonical SMILES for 2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)-4-oxopentanoic acid is CC(=O)CC(C(=O)O)c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)-4-oxopentanoic acid?
The InChIKey is XITFSFFDOGHGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-13(23)12-16(20(26)27)17-18(24)21(14-8-4-2-5-9-14)22(19(17)25)15-10-6-3-7-11-15/h2-11,16,24H,12H2,1H3,(H,26,27).
What are the key properties of 2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)-4-oxopentanoic acid?
2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)-4-oxopentanoic acid has a molecular weight of 366.37 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)-4-oxopentanoic acid is sourced from PubChem (CID 57182733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).