4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one

C18H16N2O3 — CID 122224342

IUPAC4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1(O)CC(=O)c1ccccc1
InChIInChI=1S/C18H16N2O3/c1-13-18(23,12-16(21)14-8-4-2-5-9-14)17(22)20(19-13)15-10-6-3-7-11-15/h2-11,23H,12H2,1H3
InChIKeyKQMTZBUBJGGDAK-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.41
Rot. Bonds4

About 4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one

4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one (PubChem CID 122224342) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one
PubChem CID122224342
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1(O)CC(=O)c1ccccc1
InChIInChI=1S/C18H16N2O3/c1-13-18(23,12-16(21)14-8-4-2-5-9-14)17(22)20(19-13)15-10-6-3-7-11-15/h2-11,23H,12H2,1H3
InChIKeyKQMTZBUBJGGDAK-UHFFFAOYSA-N
XLogP2.41
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413
(5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione
CID 27234921
ethyl 2-[4-(cyanomethyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]acetate
CID 70677471
(5R,6R)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234906
(5S,6S)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234903
4-(3,4,4-trimethyl-5-oxopyrazol-1-yl)benzoic acid
CID 134090412
(5R,6S,9R)-1-methyl-7-(4-methylphenyl)sulfonyl-9-phenacyl-3,6-diphenyl-2,3,7-triazaspiro[4.4]non-1-en-4-one
CID 132531756
(3R)-3-hydroxy-5-methyl-3-phenacyl-1H-indol-2-one
CID 682358
2-hydroxy-2-phenacylcyclohexane-1,3-dione
CID 102358186
N-(4,4-dihydroxy-5-oxo-1-phenylpyrazol-3-yl)acetamide
CID 15413208
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one (CID 122224342) is 4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1(O)CC(=O)c1ccccc1.
What is the InChIKey of 4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one?
The InChIKey is KQMTZBUBJGGDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-13-18(23,12-16(21)14-8-4-2-5-9-14)17(22)20(19-13)15-10-6-3-7-11-15/h2-11,23H,12H2,1H3.
What are the key properties of 4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one?
4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one has a molecular weight of 308.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 122224342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).