2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid

C23H24N2O4 — CID 2737759

IUPAC2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
SMILESCC1=NN(c2ccccc2)C(=O)C1C(CC(=O)c1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C23H24N2O4/c1-14(2)16-9-11-17(12-10-16)20(26)13-19(23(28)29)21-15(3)24-25(22(21)27)18-7-5-4-6-8-18/h4-12,14,19,21H,13H2,1-3H3,(H,28,29)
InChIKeyBYVMCUXQCMJSRL-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.12
Rot. Bonds7

About 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid

2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid (PubChem CID 2737759) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid.

Molecular Properties

Compound Name2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
PubChem CID2737759
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
SMILESCC1=NN(c2ccccc2)C(=O)C1C(CC(=O)c1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C23H24N2O4/c1-14(2)16-9-11-17(12-10-16)20(26)13-19(23(28)29)21-15(3)24-25(22(21)27)18-7-5-4-6-8-18/h4-12,14,19,21H,13H2,1-3H3,(H,28,29)
InChIKeyBYVMCUXQCMJSRL-UHFFFAOYSA-N
XLogP4.12
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 51563584
(4S)-4-[(S)-(N-hydroxyanilino)-phenylmethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 6558171
(4S)-4-[(1R)-3-oxo-1,3-diphenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 23244344
4-(2-hydroxyethyl)-5-methyl-2-(4-propan-2-ylphenyl)-4H-pyrazol-3-one
CID 116817681
(4S)-4-[(2-hydroxyphenyl)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124807573
(4R)-5-methyl-4-[[(4R)-3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-phenylmethyl]-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 98152479
(4S)-4-[(3-hydroxyphenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 1131385
(4S)-4-[(1R)-1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 23244348
N-[(1R)-2,2,2-trichloro-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]ethyl]acetamide
CID 98158170
4-(2,2-diphenylacetyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 86205937
potassium 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 56948149
(4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one
CID 1380485

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
The IUPAC name of 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid (CID 2737759) is 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid.
What is the SMILES notation for 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
The canonical SMILES for 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid is CC1=NN(c2ccccc2)C(=O)C1C(CC(=O)c1ccc(C(C)C)cc1)C(=O)O.
What is the InChIKey of 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
The InChIKey is BYVMCUXQCMJSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-14(2)16-9-11-17(12-10-16)20(26)13-19(23(28)29)21-15(3)24-25(22(21)27)18-7-5-4-6-8-18/h4-12,14,19,21H,13H2,1-3H3,(H,28,29).
What are the key properties of 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid has a molecular weight of 392.46 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid is sourced from PubChem (CID 2737759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).